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1. Host–guest binding selectivity of ethylated pillar[5]arene (EtP5A) towards octane, 1,7-octadiene, and 1,7-octadiyne: a computational investigation

Author: Adel Krid, Lotfi Belkhiri, Hamza Allal, Aleksey Kuznetsov, Abdou Boucekkine, Université Abderrahmane Mira [Béjaïa], Université frères Mentouri Constantine I (UMC), Université 20 Août 1955 Skikda, Universidad Tecnica Federico Santa Maria [Valparaiso] (UTFSM), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Aleksey Kuznetsov appreciates the financial support of USM and computational facilities of the Department of Chemistry, ITA, Brazil.
Subjects: Inclusion complexes, NCI-RDG, Pillar[5]arene, Molecular docking, NBO, [CHIM]Chemical Sciences, Host-guest, Physical and Theoretical Chemistry, Condensed Matter Physics, DFT
Abstract: Host−guest binding selectivity of the perethylated pillar[5]arene (EtP5A) macrocycles with aliphatic modified hydrocarbons, i.e., octane, 1,7-octadiene, and 1,7-octadiyne as guests, has been investigated computationally employing molecular docking simulations. Density Functional Theory (DFT) investigations were also performed on these host-guest complexes using the dispersion-corrected approach BLYP-D3(BJ)/TZP/COSMO calculations as implemented in the ADF program and two dispersion-corrected density functionals, ωB97XD and B97D, along with the 6-311G* basis set, coupled with the PCM solvation model as implemented in the Gaussian software. We performed analysis of the frontier molecular orbitals (FMO) and Natural Bond Orbitals (NBO), Energy Decomposition Analysis (EDA), and Non-Covalent Interaction (NCI-RDG) analysis. The study sheds light on the structures and binding energetics of EtP5A with the above-mentioned guests as well as on the physicochemical nature of the noncovalent interactions involved in these host-guest inclusion complexes. Based on the docking simulations, the EtP5A host revealed slightly better binding ability in the complex with the alkyne guest than with the octane and alkene, corroborated by the EDA analysis. The results showed that the complexation of EtP5A with the hydrocarbons is mainly governed by the interplay of electrostatic interactions and dispersive noncovalent interactions. These results agree well with NCI-RDG and NBO analysis showing that host − guest binding interactions result predominantly from electrostatic CH···π and van der Waals forces, the H-bonding being weak or not observed. The results obtained using different computational methods were found to be in good agreement and complementary.
Published: 2022
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2. Cobalt(II) and cobalt(III) complexes of tripodal tetradentate diamino-bis(phenolate) ligands: Synthesis, characterization, crystal structures and evaluation in radical polymerization processes

Author: Maxime Michelas, Yasmine K. Redjel, Jean-Claude Daran, Meriem Benslimane, Rinaldo Poli, Christophe Fliedel, Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Unité de Recherche de Chimie de l'Environnement et Moléculaire Structurale (CHEMS), Université frères Mentouri Constantine I (UMC), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), Ministère de l’Enseignement Supérieur et de la Recherche Scientifique, France, Centre National de la Recherche Scientifique (CNRS, France), Institut Universitaire de France (IUF, France), and ANR-19-CE07-0031,POLYSWITCH,Commutation de mécanisme de polymérisation par des complexes de coordination(2019)
Subjects: Inorganic Chemistry, Amino-phenolate ligands, Radical polymerization, Materials Chemistry, [CHIM]Chemical Sciences, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Cobalt, Physical and Theoretical Chemistry, Acetato (OAc) complex, X-ray crystallography
Abstract: International audience; The synthesis and characterization of cobalt(II) (3, 4) and acetato cobalt(III) (5) complexes with two tripodal tetradentate diamino-bis(phenolate) ligands (L1 and L2) are reported. The solid-state structures of proligand H2L1 and complexes 4 and 5 were determined by X-ray crystallography. Complex 4 crystallizes as a dimer via the formation of a Co2O2 core. Complex 5 is monomeric with a six-coordinated cobalt(III) center bearing a chelating acetate ligand. In both structures, the diamino-bis(phenolate) ligand (L1 or L2) is acting as a tetradentate dianionic κ4-(O2,N2) chelating ligand. The diamagnetic nature of complex 5 allowed its characterization by multinuclear NMR spectroscopic techniques. Complex 5 is not a competent unimolecular initiator for the radical polymerization of methyl acrylate or methyl methacrylate. Its cobalt(II) analog (3) did not act as an efficient OMRP moderator for the radical polymerization of activated (styrene, tert-butyl acrylate) and non-activated (vinyl acetate) monomers.
Published: 2023
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3. Conduction Band Offset Effect on the Cu2ZnSnS4 Solar Cells Performance

Author: Latrous, Ahmed, Mahamdi, Ramdane, Touafek, Naima, Pasquinelli, Marcel, Université frères Mentouri Constantine I (UMC), Institut des Matériaux, de Microélectronique et des Nanosciences de Provence (IM2NP), and Aix Marseille Université (AMU)-Université de Toulon (UTLN)-Centre National de la Recherche Scientifique (CNRS)
Subjects: solar cell, [SPI]Engineering Sciences [physics], buffer layer, CBO, Materials Chemistry, interface, SCAPS-1D, Cd(1-x)ZnxS, absorber layer, CZTS
Abstract: International audience; Among the causes of the degradation of the performance of kesterite-based solar cells is the wrong choice of the n-type buffer layer which has direct repercussions on the unfavorable band alignment, the conduction band offset (CBO) at the interface of the absorber/buffer junction which is one of the major causes of lower VOC. In this work, the effect of CBO at the interface of the junction (CZTS/Cd(1-x)ZnxS) as a function of the x composition of Zn with respect to (Zn+Cd) is studied using the SCAPS-1D simulator package. The obtained results show that the performance of the solar cells reaches a maximum values (Jsc = 13.9 mA/cm 2 , Voc = 0.757 V, FF = 65.6%, ɳ = 6.9%) for an optimal value of CBO =-0.2 eV and Zn proportion of the buffer x = 0.4 (Cd0.6Zn0.4S). The CZTS solar cells parameters are affected by the thickness and the concentration of acceptor carriers. The best performances are obtained for CZTS absorber layer, thichness (d = 2.5 µm) and (ND = 10 16 cm-3). The obtained results of optimizing the electron work function of the back metal contact exhibited an optimum value at 5.7 eV with power conversion efficiency of 13.1%, Voc of 0.961 mV, FF of 67.3% and Jsc of 20.2 mA/cm 2 .
Published: 2021
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4. Electronic Structure and Magneto-Structural Correlations Study of Cu2UL Trinuclear Schiff Base Complexes: A 3d-5f-3d Case

Author: Samir Meskaldji, Lotfi Belkhiri, Rémi Maurice, Karine Costuas, Boris Le Guennic, Abdou Boucekkine, Michel Ephritikhine, Université frères Mentouri Constantine I (UMC), Ecole Normale Supérieure d'Enseignement Technique (ENSET), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M) (NIMBE UMR 3685), Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Chimie Moléculaire et de Catalyse pour l'Energie (ex LCCEF) (LCMCE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut Rayonnement Matière de Saclay (IRAMIS), Algerian PRFU Project [B00L01EN250120220001], French GENCI IDRIS, and GENCI-CINES [2021-080649]
Subjects: [CHIM.COOR]Chemical Sciences/Coordination chemistry, Physical and Theoretical Chemistry
Abstract: International audience; The magnetic properties of trinuclear Schiff base complexes M2AnLi (MII = Zn, Cu; AnIV = Th, U; Li = Schiff base; i = 1-4, 6, 7, 9), exhibiting the [M(mu-O)2]2U core structure with adjacent M1 center dot center dot center dot U and M2 center dot center dot center dot U and next-adjacent M1 center dot center dot center dot M2 interactions, featuring 3d-5f-3d subsystems, have been investigated theoretically using relativistic ZORA/B3LYP computations com-bined with the broken symmetry (BS) approach. Bond order and natural population analyses reveal that the covalent contribution to the bonding within the Cu-O-U coordination is important thus favoring superexchange coupling between the transition metal and the uranium magnetic centers. The calculated coupling constants JCuU between the Cu and U atoms, agree with the observed shift from the antiferromagnetic (AF) character of the L1,2,3,4 complexes to the ferromagnetic (ferro) of the L6,7,9 ones. The structural parameters, i.e., the Cu center dot center dot center dot U distances and the Cu-O-U angles, as well as the electronic factors driving the magnetic couplings are discussed. The analyses are supported by the study of the mixed ZnCuULi and Cu2ThLi systems, where in the first complex the CuII(3d9) ion is replaced by the diamagnetic ZnII (3d10) one, whereas in the second complex the UIV (5f2) paramagnetic center is replaced by the diamagnetic ThIV (5f0) one.
Published: 2023
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5. Three metal(II) complexes constructed using the 2-(1H-benzo[d]imidazol-2-yl)quinoline ligand

Author: Thierry Roisnel, Mehdi Bouchouit, Abdelmalek Bouraiou, Elsa Caytan, Aissa Chibani, Sofiane Bouacida, Feriel Aouatef Sahki, L. Messaadia, Université frères Mentouri Constantine I (UMC), Université Larbi-Ben-Mhidi [Oum-El-Bouaghi] (OEB), Université Mohammed Seddik Benyahia [Jijel] | University of Jijel (UMSBJ), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Mentouri Constantine [Algérie] (UMC), Université Jijel, Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)
Subjects: chemistry.chemical_classification, coordination compounds, Benzimidazole, zinc(II), 010405 organic chemistry, Ligand, lead(II), Quinoline, General Chemistry, 010402 general chemistry, 01 natural sciences, Medicinal chemistry, benzimidazole, 0104 chemical sciences, Coordination complex, Metal, chemistry.chemical_compound, chemistry, visual_art, visual_art.visual_art_medium, single-crystal X-ray diffraction, [CHIM]Chemical Sciences, copper(II)
Abstract: 2-(1H-benzo[d]imidazol-2-yl)quinoline (BQ) as ligand and three coordination compounds of formula {Zn(BQ)Cl2} (1), {Pb(BQ)Cl2} n (2) and {[Cu(BQ)2(OC(O)CH3)]OC(O)CH3 · CH3COOH} (3) have been synthesized and fully characterized. The complexes crystallize in triclinic space group P 1 ‾ $P‾{1}$ . In complexes 1 and 2, the coordination geometry is a distorted tetrahedral environment around the zinc center and a distorted sixfold coordination geometry around the lead center, respectively. In complex 3 the central Cu(II) center is in a trigonal bipyramidal coordination geometry. The Cu(II) ion is surrounded by two bidentate 2-(2′-quinolyl)benzimidazole (BQ) ligands and one coordinated acetate molecule. One further acetate anion associated by a strong hydrogen bond with a molecule of acetic acid balances the charge of the compound.
Published: 2021
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6. Novel Genomic Variants, Atypical Phenotypes and Evidence of a Digenic/Oligogenic Contribution to Disorders/Differences of Sex Development in a Large North African Cohort

Author: Zidoune, Housna, Ladjouze, Asmahane, Chellat-Rezgoune, Djalila, Boukri, Asma, Dib, Scheher Aman, Nouri, Nassim, Tebibel, Meryem, Sifi, Karima, Abadi, Noureddine, Satta, Dalila, Benelmadani, Yasmina, Bignon-Topalovic, Joelle, El-Zaiat-Munsch, Maëva, Bashamboo, Anu, Mcelreavey, Ken, Génétique du Développement humain - Human developmental genetics, Institut Pasteur [Paris] (IP)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Université frères Mentouri Constantine I (UMC), Université Salah Boubnider Constantine 3, Centre Hospitalier Universitaire Bab El Oued [Alger, Algérie] (CHU Bab El Oued), Centre Hospitalier Universitaire de Constantine (CHU de Constantine), Nissia Djebel Ouahch Clinic [Constantine, Algeria], CHU Béni messous (CHU BM), This work is funded in part by a research grant from the European Society of Pediatric Endocrinology, and by the Agence Nationale de la Recherche (ANR), ANR-10-LABX-73 REVIVE, ANR-17-CE14-0038-01, ANR-19-CE14-0022, ANR-20-CE14-0007, and ANR-19-CE14-0012. The presented work resulted from collaboration made possible through the ESPE sponsored programme 'ESPE Visiting Professorship'., ANR-10-LABX-0073,REVIVE,Stem Cells in Regenerative Biology and Medicine(2010), ANR-17-CE14-0038,MGonDev,Etude des mécanismes du développement des gonades chez l'homme(2017), ANR-19-CE14-0022,SexDiff,Régulation de la détermination du sexe et de la différenciation ovarienne : implications dans les troubles du développement sexuel(2019), ANR-20-CE14-0007,Goldilocks,Analyse intégrée du rôle du facteur de transcription SF-1 / NR5A1 et de ses gènes cibles dépendants du dosage dans la fonction gonadique et les troubles du développement sexuel (DSD)(2020), and ANR-19-CE14-0012,RNA-SEX,Fonction de l'ARN hélicase dans la détermination du sexe chez les vertébrés et les troubles du développement du sexe chez l'homme (DSD)(2019)
Subjects: genetic etiology, disorders/differences in sex development (DSD), gonadal dysgenesis, [SDV]Life Sciences [q-bio], Genetics, genitalia, Molecular Medicine, ovary, testis, digenic/oligogenic, Genetics (clinical)
Abstract: In a majority of individuals with disorders/differences of sex development (DSD) a genetic etiology is often elusive. However, new genes causing DSD are routinely reported and using the unbiased genomic approaches, such as whole exome sequencing (WES) should result in an increased diagnostic yield. Here, we performed WES on a large cohort of 125 individuals all of Algerian origin, who presented with a wide range of DSD phenotypes. The study excluded individuals with congenital adrenal hypoplasia (CAH) or chromosomal DSD. Parental consanguinity was reported in 36% of individuals. The genetic etiology was established in 49.6% (62/125) individuals of the total cohort, which includes 42.2% (35/83) of 46, XY non-syndromic DSD and 69.2% (27/39) of 46, XY syndromic DSD. No pathogenic variants were identified in the 46, XX DSD cases (0/3). Variants in the AR, HSD17B3, NR5A1 and SRD5A2 genes were the most common causes of DSD. Other variants were identified in genes associated with congenital hypogonadotropic hypogonadism (CHH), including the CHD7 and PROKR2. Previously unreported pathogenic/likely pathogenic variants (n = 30) involving 25 different genes were identified in 22.4% of the cohort. Remarkably 11.5% of the 46, XY DSD group carried variants classified as pathogenic/likely pathogenic variant in more than one gene known to cause DSD. The data indicates that variants in PLXNA3, a candidate CHH gene, is unlikely to be involved in CHH. The data also suggest that NR2F2 variants may cause 46, XY DSD.
Published: 2022
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7. One‐Pot Microwave‐Assisted Synthesis, in Vitro Anti‐inflammatory Evaluation and Computer‐Aided Molecular Design of Novel Sulfamide‐Containing Bisphosphonates Derivatives

Author: Aϊcha Amira, Hacène K'tir, Zineb Aouf, Taha Khaldi, Houria Bentoumi, Latifa Khattabi, Rachida Zerrouki, Malika Ibrahim‐Ouali, Nour‐Eddine Aouf, Université Badji Mokhtar Annaba (UBMA), Aix Marseille Université (AMU), Centre de Recherche en Biotechnologie (CRBt), Unité de Recherche de Chimie de l'Environnement et Moléculaire Structurale (CHEMS), Université frères Mentouri Constantine I (UMC), PEIRENE (PEIRENE), Institut Génomique, Environnement, Immunité, Santé, Thérapeutique (GEIST), Université de Limoges (UNILIM)-Université de Limoges (UNILIM), Institut des Sciences Moléculaires de Marseille (ISM2), and Aix Marseille Université (AMU)-École Centrale de Marseille (ECM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: [CHIM]Chemical Sciences, [CHIM.THER]Chemical Sciences/Medicinal Chemistry, General Chemistry
Abstract: International audience; An eco-friendly and one-step microwave-assisted green synthesis of new functionalized bisphosphonates derivatives was described by a three-component reaction of aromatic sulfamide with triethyl orthoformate and diethyl phosphite. The synthesized compounds were characterized by 1 H, 13 C, 31 P NMR and IR analysis. Some of these compounds were tested for in vitro anti-inflammatory activity and showed moderate inhibition compared to diclofenac as standard drug. Furthermore, to rationalize the observed biological data, several in silico approaches have been used to explain Structure-Activity Relationship study (SAR) based on DFT calculation, molecular docking, pharmacodynamic, pharmacokinetic and toxicity profiles of sulfamide-containing bisphosphonates derivatives as anti-inflammatory drugs. The results of the in vitro and in silico activities prove that the compound 4 b have the ideal structural requirements for further development of novel anti-inflammatory agents.
Published: 2022
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8. Expanding DSD Phenotypes Associated with Variants in the DEAH-Box RNA Helicase DHX37

Author: Anu Bashamboo, Mehdi Totonchi, Masomeh Askari, Dominique Simon, Joelle Bignon-Topalovic, Daisylyn Senna Tan, Raja Brauner, Dalila Satta, Noureddine Abadi, Yasmina Benelmadani, Inas Mazen, Djalila Rezgoune, Karima Sifi, Asmahane Ladjouze, Mehrshad Seresht-Ahmadi, Mandana Rastari, Juliane Léger, Ralf Jauch, Housna Zidoune, Ken McElreavey, Laetitia Martinerie, Asma Boukri, Génétique du Développement humain - Human developmental genetics, Institut Pasteur [Paris] (IP)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Université frères Mentouri Constantine I (UMC), Université Salah Boubnider Constantine 3, Centre de Référence des Maladies Endocriniennes Rares de la Croissance [APHP Robert Debré], Assistance publique - Hôpitaux de Paris (AP-HP) (AP-HP)-Hôpital Robert Debré-Université Paris Cité (UPCité), The Chinese University of Hong Kong [Hong Kong], Academic Center for Education, Culture and Research (ACECR), Centre Hospitalier Universitaire de Bab-el-Oued, Centre Hospitalier Universitaire de Bab-el-Oued, Alger, Algérie., CHU Ibn Badis Constantine [Algérie], National Research Center [Caire, Egypte], Fondation Ophtalmologique Adolphe de Rothschild [Paris], Université Paris Descartes - Paris 5 (UPD5), ANR-17-CE14-0038,MGonDev,Etude des mécanismes du développement des gonades chez l'homme(2017), ANR-19-CE14-0012,RNA-SEX,Fonction de l'ARN hélicase dans la détermination du sexe chez les vertébrés et les troubles du développement du sexe chez l'homme (DSD)(2019), and ANR-19-CE14-0022,SexDiff,Régulation de la détermination du sexe et de la différenciation ovarienne : implications dans les troubles du développement sexuel(2019)
Subjects: Male, DHX37, Disorders of sexual development, endocrine system, Embryology, Ribosomopathy, [SDV]Life Sciences [q-bio], Endocrinology, Diabetes and Metabolism, Genetic disease, XY DSD, Gonadal dysgenesis, Biology, Gonadal Dysgenesis, XY gonadal dysgenesis, Ambiguous genitalia, Testis, Testicular regression syndrome, medicine, Humans, Missense mutation, Gonadal Dysgenesis, 46,XY, Genetics, Sex determination/differentiation, medicine.disease, RNA Helicase A, Phenotype, Testicular Regression, RNA Helicases, Developmental Biology, Congenital disorder
Abstract: Missense variants in the RNA-helicase DHX37 are associated with either 46,XY gonadal dysgenesis or 46,XY testicular regression syndrome (TRS). DHX37 is required for ribosome biogenesis, and this subgroup of XY DSD is a new human ribosomopathy. In a cohort of 140 individuals with 46,XY DSD, we identified 7 children with either 46,XY complete gonadal dysgenesis or 46,XY TRS carrying rare or novel DHX37 variants. A novel p.R390H variant within the RecA1 domain was identified in a girl with complete gonadal dysgenesis. A paternally inherited p.R487H variant, previously associated with a recessive congenital developmental syndrome, was carried by a boy with a syndromic form of 46,XY DSD. His phenotype may be explained in part by a novel homozygous loss-of-function variant in the NGLY1 gene, which causes a congenital disorder of deglycosylation. Remarkably, a homozygous p.T477H variant was identified in a boy with TRS. His fertile father had unilateral testicular regression with typical male genital development. This expands the DSD phenotypes associated with DHX37. Structural analysis of all variants predicted deleterious effects on helicase function. Similar to all other known ribosomopathies, the mechanism of pathogenesis is unknown.
Published: 2021
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9. Robust fault tolerant optimal predictive control of hybrid actuators with time‐varying delay for industrial robot arm

Author: Sofiane Bououden, Mohammed Chadli, Abdelmalek Zahaf, Mohamed Chemachema, Department of Electronics, Faculty of Technology, Université frères Mentouri Constantine I (UMC), Laboratory of SATIT, University Abbes Laghrour Khenchela, Informatique, BioInformatique, Systèmes Complexes (IBISC), and Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay
Subjects: Hybrid systems, Pneumatics, Computer science, Robust control, Linear matrix inequalities, Fault tolerance, Optimal control systems, Time varying control systems, [SPI.AUTO]Engineering Sciences [physics]/Automatic, law.invention, Predictive control systems, Industrial robot, Model predictive control, System stability, Control and Systems Engineering, Control theory, law, State feedback, Actuator, Robustness (control systems), Time delay, Robotic arms, Industrial robots
Abstract: International audience; This paper presents a robust hybrid fault-tolerant optimal predictive control (HFTPC), for an industrial robot arm under hybrid (electric and pneumatic) actuator faults and/or varying time-delays. Based on the error dynamics, estimated states, and a predictive controller, a new state feedback control law is proposed and implemented for the reformulation of the optimal control problem of a nonlinear faulty hybrid actuator system based on predictive control via linear matrix inequalities (LMIs). First, a robust MPC scheme is performed in which the future control sequence is used to compensate the varying time-delays. Then, a robust stable hybrid fault tolerant predivtive control is implemented to handle actuators faults to effect robust trajectory tracking. In fact, the stability of hybrid systems based on the proposed control scheme is a very sensitive criterion. Therefore, stability conditions are required for controlling the industrial arm under faulty hybrid (electric and pneumatic) actuator, based on the Lyapunov-Krasovskii (L-K) theory, less conservative stable conditions in terms of LMIs are given and used to ensure the asymptotically robust stability of closed-loop constrained system that dependent delay-range. To highlight the robustness and effectiveness of the proposed approach, a simulation study of an industrial robot arm example is proved, where the results showed the prompt and the accuracy of the proposed scheme.
Published: 2020
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10. Crystal structure and Hirshfeld surface analysis of 2,6-diiodo-4-nitrotoluene and 2,4,6-tribromotoluene

Author: Mohamed Larbi Medjroubi, Noudjoud Hamdouni, Jean Meinnel, Ali Boudjada, Olivier Jeannin, Ouarda Brihi, Université frères Mentouri Constantine I (UMC), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Mentouri Constantine [Algérie] (UMC), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)
Subjects: crystal structure, hirshfeld surface, Crystal structure, 2,6-diiodo-4-nitrotoluene, 010402 general chemistry, 010403 inorganic & nuclear chemistry, Ring (chemistry), 01 natural sciences, Research Communications, lcsh:Chemistry, chemistry.chemical_compound, 6-diiodo-4-nitrotoluene, 6-tribromotoluene, [CHIM]Chemical Sciences, General Materials Science, Benzene, Chemistry, Hydrogen bond, 2,6-diiodo-4-nitrotoluene, General Chemistry, Condensed Matter Physics, Toluene, 3. Good health, 0104 chemical sciences, Crystallography, x-ray diffraction, lcsh:QD1-999, X-ray crystallography, Nitro, 2,4,6-tribromotoluene, 2,4,6-tribromotoluene, Methyl group
Abstract: The crystal structures of DIN and TBT were determined by X-ray diffraction at 150 K. In the crystal of DINT, molecules are linked via short N—O⋯I contacts, forming chains along [100]. In TBT, molecules are linked by C—H⋯Br hydrogen bonds, forming chains along [010]., The title compounds, 2,6-diiodo-4-nitrotoluene (DINT, C7H5I2NO2) and 2,4,6-tribromotoluene (TBT, C7H5Br3,), are trisubstituted toluene molecules. Both molecules are planar, only the H atoms of the methyl group, and the nitro group in DINT, deviate significantly from the plane of the benzene ring. In the crystals of both compounds, molecules stack in columns up the shortest crystallographic axis, viz. the a axis in DINT and the b axis in TBT. In the crystal of DINT, molecules are linked via short N—O⋯I contacts, forming chains along [100]. In TBT, molecules are linked by C—H⋯Br hydrogen bonds, forming chains along [010]. Hirshfeld surface analysis was used to explore the intermolecular contacts in the crystals of both DINT and TBT.
Published: 2020
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11. New One Pot and Efficient Four-Components Reaction for Synthesis of 2,3-Dihydrothiophene Carbamate Derivatives

Author: Khawla Boudebbous, Raouf Boulcina, Dominique Harakat, Thierry Roisnel, Abdelmadjid Debache, Université frères Mentouri Constantine I (UMC), Institut de Chimie Moléculaire de Reims - UMR 7312 (ICMR), Université de Reims Champagne-Ardenne (URCA)-Institut de Chimie du CNRS (INC)-SFR CAP Santé (Champagne-Ardenne Picardie Santé), Université de Reims Champagne-Ardenne (URCA)-Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS)-SFR Condorcet, Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS)-Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), General Directorate of Scientific Research and Technological Development (Algeria), and Ministry of Higher Education and Scientific Research, Algeria
Subjects: Four-Component Reaction, 1 3-Thiazolidinedione, [CHIM.ORGA]Chemical Sciences/Organic chemistry, 4-Dimethylaminopyridine, 2 3-Dihydrothiophene, General Chemistry, Ethyl Carbamate
Abstract: International audience; A new series of 2,3-dihydrothiophenes bearing ethyl carbamate moiety (4 a-4 l) was designed and synthesized through a facile synthetic route involving domino ring-opening/recyclization reaction of 1,3-thiazolidinedione. The synthesis was achieved via a novel one-pot four-component reaction of aromatic aldehydes, malononitrile and 1,3-thiazolidinedione, using 4-dimethylaminopyridine as base catalyst under ethanol reflux. The molecular structures of the synthesized compounds were elucidated by usual spectroscopic techniques such as FT-IR, H-1 NMR, C-13 NMR and HRMS methods. X-ray diffraction was used to confirm the structures of compounds 4 d and 4 j. Readily available starting materials, atom-efficient routes employing more mild reaction conditions and environmentally benign are the attracting features of this current protocol.
Published: 2022
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12. Tribological behavior of steel-steel pair: Influence of roughness and cutting parameters

Author: Hamoudi Bouhabila, Ali Bouchoucha, null A. Merabet, null R. Benzerga, null C. Le Paven, Université frères Mentouri Constantine I (UMC), Université Larbi-Ben-Mhidi [Oum-El-Bouaghi] (OEB), Institut d'Électronique et des Technologies du numéRique (IETR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS)-Nantes Université - pôle Sciences et technologie, and Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ)
Subjects: Tribology, Friction, Mechanical Engineering, Computational Mechanics, Energy Engineering and Power Technology, Steel-steel pair, Industrial and Manufacturing Engineering, [SPI]Engineering Sciences [physics], Fuel Technology, Surface roughness, Wear, Mechanics of Materials, DOE, Cutting parameters
Abstract: International audience; Roughness characterizes the quality of the machined surfaces, mainly determined by the geometric tolerances and induced by the different factors involved in the cutting process. The aim of this paper is to study the influence of cutting parameters (cutting speed (Vc), feed rate (f), tool nose radius (Rc) and cutting depth (ap)), on the cylinder surface roughness, in order to value the friction coefficient (mu) and the wear rate (W) of the contact surfaces of steel-steel pair: 42CrMo4-20MnCr5. Full factorial design (DOE) of 9 tests is used, to develop theoretical model of the roughness of machined metal parts on turning. Hence, the influence of the cylinder roughness on the friction and wear behavior of the steel-steel pair contact is studied, using a pin-cylinder tribometer. The results revealed that the friction coefficient and wear rate, increases progressively by varying the surface roughness (cutting parameters). The processing and observations of the results were recorded using a profilometer, an optical microscope, a scanning electron microscopy (SEM) followed by an analysis in energy dispersive spectroscopy (EDS). However, the surface of the pin is plowed, cracked and plastically deformed, thus inducing more loss of material by adhesion and oxidation of the formed particles on the cylinder, which bring about a material transfer and formation of a metal oxide layer.
Published: 2022
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13. RadA, a MSCRAMM Adhesin of the Dominant Symbiote Ruminococcus gnavus E1, Binds Human Immunoglobulins and Intestinal Mucins

Author: Gwénola Simon, Radia Alatou, Michel Fons, Marc Maresca, Cendrine Nicoletti, Ange Pujol, Thierry Giardina, Josette Perrier, Vincent Méjean, Institut des Sciences Moléculaires de Marseille (ISM2), Aix Marseille Université (AMU)-École Centrale de Marseille (ECM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université frères Mentouri Constantine I (UMC), Institut méditerranéen d'océanologie (MIO), Institut de Recherche pour le Développement (IRD)-Aix Marseille Université (AMU)-Institut national des sciences de l'Univers (INSU - CNRS)-Université de Toulon (UTLN)-Centre National de la Recherche Scientifique (CNRS), Bioénergétique et Ingénierie des Protéines (BIP ), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), and Université Mentouri Constantine [Algérie] (UMC)
Subjects: collagen, Glycan, Biochemistry, Microbiology, Article, 03 medical and health sciences, chemistry.chemical_compound, adhesin, mucin, Ruminococcus gnavus, mucus, Polysaccharides, [SDV.BBM.GTP]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Genomics [q-bio.GN], bacterial Ig-like domain, Symbiosis, Molecular Biology, Gene, 030304 developmental biology, 0303 health sciences, Clostridiales, biology, 030306 microbiology, Chemistry, Mucin, Mucins, solid phase assay, Caco-2, HT-29-16E, Mucus, [SDV.MP.BAC]Life Sciences [q-bio]/Microbiology and Parasitology/Bacteriology, QR1-502, Bacterial adhesin, Galactose, biology.protein, MSCRAMM
Abstract: International audience; Adhesion to the digestive mucosa is considered a key factor for bacterial persistence within the gut. In this study, we show that Ruminococcus gnavus E1 can express the radA gene, which encodes an adhesin of the MSCRAMMs family, only when it colonizes the gut. The RadA N-terminal region contains an all-β bacterial Ig-like domain known to interact with collagens. We observed that it preferentially binds human immunoglobulins (IgA and IgG) and intestinal mucins. Using deglycosylated substrates, we also showed that the RadA N-terminal region recognizes two different types of motifs, the protein backbone of human IgG and the glycan structure of mucins. Finally, competition assays with lectins and free monosaccharides identified Galactose and N-Acetyl-Galactosamine motifs as specific targets for the binding of RadA to mucins and the surface of human epithelial cells.
Published: 2021
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14. Designed game situations enhance fundamental movement skills in children with Down syndrome

Author: Sonia Sahli, Gilles Kermarrec, G. Regaieg, Centre de Recherche sur l'Education, les apprentissages et la didactique (CREAD EA 3875), Université de Brest (UBO)-Université de Rennes 2 (UR2), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut Brestois des Sciences de l'Homme et de la Société (IBSHS), Université de Brest (UBO), Université de Rennes 2 (UR2), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Université de Brest (UBO)-Institut Brestois des Sciences de l'Homme et de la Société (IBSHS), Laboratoire de recherche microsystèmes et instrumentation (LMI), Université frères Mentouri Constantine I (UMC), and Université Mentouri Constantine [Algérie] (UMC)
Subjects: Male, 030506 rehabilitation, Down syndrome, medicine.medical_specialty, [SHS.EDU]Humanities and Social Sciences/Education, Gross motor skill, Football, [SHS]Humanities and Social Sciences, Physical education, 03 medical and health sciences, Games, Recreational, Arts and Humanities (miscellaneous), medicine, Humans, 0501 psychology and cognitive sciences, Child, Exercise, ComputingMilieux_MISCELLANEOUS, 4. Education, 05 social sciences, Rehabilitation, Object control, medicine.disease, Test (assessment), Psychiatry and Mental health, Neurology, Sprint, Motor Skills, Physical therapy, Female, Neurology (clinical), Down Syndrome, 0305 other medical science, Training program, Psychology, 050104 developmental & child psychology
Abstract: Background This study aimed to compare the effects of a designed program based on games situations with those of a conventional one, the Adapted Physical Education (APE) program, on the fundamental movement skills (FMS) in children with Down Syndrome (DS), aged 6 to 10. Methods Twenty-eight children (13 girls and 15 boys; age 8.84 ± 1.06) with DS participated in this study. The participants were divided into two groups as the experimental group (EG) with 13 children (3 girls and 10 boys) and the control group (CG) composed with 15 children (10 girls and 5 boys). The EG participated in a conceived training program based on games situations along 10 weeks, while the CG took part in an APE conventional program based on football, long Jump and sprint adapted exercises. The FMS (locomotor and object control skills) were evaluated using the Gross Motor Development-2 Test at pretraining and posttraining for both groups. Results The results revealed that both programs improve significantly locomotor skills with significantly better improvement in the EG. However, a significant object control skills improvement was observed only among the EG. Conclusions In light of our findings, a training program based on adapted games situations during 10 weeks may be recommended for FMS improvement, specifically object control skills.
Published: 2020
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15. Numerical investigation on natural convection of Al2O3/water nanofluid with variable properties in an annular enclosure under magnetic field

Author: Smail Benissaad, Cherifa Abid, Farid Berrahil, Abdelkader Filali, Omar Matar, Rachid Bessaïh, Université Abdelhafid Boussouf [Mila], Ecole Nationale polytechnique de Constantine (ENPC), Institut universitaire des systèmes thermiques industriels (IUSTI), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), and Université frères Mentouri Constantine I (UMC)
Subjects: [PHYS]Physics [physics], Materials science, Natural convection, Condensed matter physics, Lorentz forces, General Chemical Engineering, Heat transfer enhancement, Condensed Matter Physics, Nusselt number, Atomic and Molecular Physics, and Optics, Magnetic field, Viscosity, Nanofluid, Volume fraction, Annulus (firestop), NOMENCLATURE, Mechanical Engineering & Transports, annulus enclosure, variable properties, 0913 Mechanical Engineering
Abstract: Numerical investigation of the natural convection of Al2O3-water nanofluid is carried out in a differentially heated vertical annulus under a uniform magnetic field. An in-house Fortran code has been developed to solve the system of equations governing the magneto-hydrodynamic flow. Computations are carried out for different Rayleigh numbers (104 ≤ Ra ≤ 106), nanoparticle diameter (dp = 13 and 47 nm), nanoparticle volume fraction (0 ≤ φ ≤ 0.09), radius ratio (2 ≤ λ ≤ 10), and different Hartmann numbers (0 ≤ Ha ≤ 100). According to the simulation data, nanoparticle size is crucial for evaluating nanofluid properties, such as viscosity and thermal conductivity. The computational results reveal that, for nanoparticles with a diameter dp = 47 nm, the average Nusselt number Nu ¯ i on the inner cylinder wall decreases as the nanofluid volume fraction increases. This decrease in Nu ¯ i number is observed up to a volume fraction φ = 0.05, after which it increases again. For the full range of volumetric fractions, it is shown that increasing Ra number causes Nu ¯ i to increase, while increasing Ha number and increasing the magnetic field causes Nu ¯ i to decrease. Furthermore, as the Ha number increases, the heat transfer enhancement ratio En increases mainly when the magnetic field is oriented radially. Finally, new correlations of Nu ¯ i versus Ra, φ, Ha, and λ are derived for the axial and radial magnetic fields cases.
Published: 2021
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16. First report on phytochemical investigation, antioxidant and antidiabetic activities of Helianthemum getulum

Author: Samir Benayache, Clément Lemoine, Benayache Fadila, Chawki Bensouici, Eric Marchioni, Xavier Dauvergne, Magné Christian, Stéphane Cérantola, Siham Terfassi, Université des Frères Mentouri (Constantine 1), Géoarchitecture : Territoires, Urbanisation, Biodiversité, Environnement, Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Université de Brest (UBO), Plateforme RMN Université de Bretagne Occidentale, Département Sciences Analytiques et Interactions Ioniques et Biomoléculaires (DSA-IPHC), Institut Pluridisciplinaire Hubert Curien (IPHC), Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Scientific Research and Technological Development (DGRSDT), Ministry of Higher Education and Scientific Research (MESRS, Université frères Mentouri Constantine I (UMC), Université de Rennes (UR)-Université de Brest (UBO), and Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Antioxidant, medicine.medical_treatment, Lignan, Flavonoid, Plant Science, 01 natural sciences, Biochemistry, Analytical Chemistry, Helianthemum, chemistry.chemical_compound, Helianthemum getulum, medicine, [CHIM]Chemical Sciences, chemistry.chemical_classification, Traditional medicine, biology, 010405 organic chemistry, Organic Chemistry, Antioxidant and Antidiabetic activities, biology.organism_classification, NMR, Phenolic compounds, 0104 chemical sciences, 010404 medicinal & biomolecular chemistry, chemistry, Phytochemical
Abstract: A new flavonoid, 5,7,2′,4′,5′-pentahydroxyflavone 3-O-β-D-galactopyranoside (12) and twelve known derivatives: an aryltetralin-lignan (3), seven flavonoids (4-5, 7-10, 13) and four phenolic acids (1-2, 6, 11) have been isolated from the aerial parts of Helianthemum getulum Pomel. (Cistaceae family) an endemic species to the septentrional Sahara that is being studied for the first time. Structure elucidation of the isolated compounds was established by means of spectroscopic methods especially NMR and Mass Spectrometry. In vitro antioxidant (DPPH, ABTS, GOR and CUPRAC assays) and antidiabetic (micro-dilution method) activities of the crude extract, fractions and isolated compounds were performed. The new flavonol (12) and Compounds (2, 3, 7, 9) were found to be the most active, some of them exhibiting better activity than the antioxidant standards. Compounds 7, 9 and 3 showed higher α-glucosidase inhibitory activity compared to standard acarbose (IC50= 2.70 ± 0.03 µM, 3.09 ± 0.03 µM, 37.28 ± 1.20 µM and 275.43 ± 1.59 µM, respectively).
Published: 2021
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17. Highly Luminescent Europium-Based Heteroleptic Coordination Polymers with Phenantroline and Glutarate Ligands

Author: Stéphane Freslon, Belkacem Benmerad, Sabrina Belaid, Carole Daiguebonne, Yan Suffren, Kevin Bernot, Roza Maouche, Olivier Guillou, Sofiane Bouacida, Université Abderrahmane Mira [Béjaïa], Université Mentouri Constantine [Algérie] (UMC), Université Larbi-Ben-Mhidi [Oum-El-Bouaghi] (OEB), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Ministère de l'Enseignement Supérieur et de la Recherche Scientifique, Université frères Mentouri Constantine I (UMC), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Lanthanide, 010405 organic chemistry, Chemistry, Intermetallic, chemistry.chemical_element, Single-crystal, Crystal structure, 010402 general chemistry, 01 natural sciences, Lanthanides coordination polymers, 0104 chemical sciences, Inorganic Chemistry, chemistry.chemical_compound, Crystallography, phenantroline, Glutaric acid, [CHIM]Chemical Sciences, Physical and Theoretical Chemistry, Isostructural, Europium, Luminescence, Photoluminescence, Derivative (chemistry), Monoclinic crystal system
Abstract: Isostructural lanthanide-based coordination polymers with general chemical formula [Ln(phen)(glu)(NO3)]∞ with Ln = La-Tm (except Ce and Pm) have been synthesized by hydrothermal methods (H2glu stands for glutaric acid and phen stands for 1,10-phenantroline). They crystallize in the monoclinic system with the P21/c (no. 14) space group. The crystal structure has been solved on the basis of the La derivative. It can be described as the superimposition of molecular chains of dimeric La(phen)(NO3)-La(phen)(NO3) units bridged by glutarate ligands. Luminescent properties have been explored and show that the Eu derivative exhibits the highest luminance observed for Eu-based coordination polymers (85 to 105 cd·m-2). Effects of the dilution of the Eu3+ and Tb3+ luminescent ions by Gd3+ optically inactive ions are unexpected and to the best of our knowledge unprecedented. This could be related to the different intermetallic energy-transfer mechanisms in competition and to the nonisotropic distribution of the lanthanide ions in these molecular alloys. The investigation of molecular alloys with general chemical formula [Eu1-xTbx(phen)(glu)(NO3)]∞ with 0 ≤ x ≤ 1 highlights a very sizable and constant Eu3+ luminescence whatever the x value, which further confirms the existence of very strong intermetallic energy transfers in this family of compounds. It is also noticeable that some coordination polymers based on weakly emissive lanthanide ions exhibit very well defined emission spectra.
Published: 2021
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18. How the Ancillary Ligand X Drives the Redox Properties of Biscyclopentadienyl Pentavalent Uranium Cp(2)U(═N-Ar)X Complexes

Author: Lotfi Belkhiri, Khadidja Talha Yassia, Karine Costuas, Abdou Boucekkine, Université Mentouri Constantine [Algérie] (UMC), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), B00L01UN250120180015, Direction Générale de la Recherche Scientifique et du Développement Technologique, Université frères Mentouri Constantine I (UMC), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: COSMO, 010405 organic chemistry, Chemistry, Ligand, ionization energy, Solvation, 010402 general chemistry, Electrochemistry, redox half-wave potentials, 01 natural sciences, Redox, ZORA/DFT, 0104 chemical sciences, Inorganic Chemistry, electron affinity, Uranium(V) complexes, Physical chemistry, [CHIM]Chemical Sciences, Molecular orbital, Density functional theory, Physical and Theoretical Chemistry, Ionization energy, HOMO/LUMO, spinorbit coupling
Abstract: International audience; Relativistic zero order regular approximation (ZORA) density functional theory computations, coupled with the conductor-like screening model for solvation effects, are used to investigate the redox properties of a series of biscyclopentadienyl pentavalent uranium(V) complexes Cp(2)U(═N-Ar)X (Ar = 2,6-Me(2)-C(6)H(3); X = OTf, C(6)F(5), SPh, C═CPh, NPh(2), Ph, Me, OPh, N(TMS)(2), N═CPh(2)). Regarding the U(V)/U(IV) and U(VI)/U(V) couple systems, a linear correlation (R(2) ∼ 0.99) is obtained at the ZORA/BP86/TZP level, between the calculated ionization energies and the measured experimental E(1/2) half-wave oxidation potentials (U(VI)/U(V)) and between the electron affinities and the reduction potentials E(1/2) (U(V)/U(IV)). The study brings to light the importance of solvation effects that are needed in order to achieve a good agreement between the theory and experiment. Introducing spin-orbit coupling corrections slightly improves this agreement. Both the singly occupied molecular orbital and the lowest unoccupied molecular orbital of the neutral U(V) complexes exhibit a majority 5f orbital character. The frontier molecular orbitals show a substantial ancillary ligand X σ and/or π character that drives the redox properties. Moreover, our investigations allow estimating the redox potentials of the X = Ph, X = C(6)F(5), and N(TMS)(2) U(V) complexes for which no experimental electrochemical data exist.
Published: 2021
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19. Calculations of the molecular interactions in 1,3-dibromo-2,4,6-trimethyl-benzene: which methyl groups are quasi-free rotors in the crystal?

Author: Fanni Juranyi, Jean Meinnel, Abdou Boucekkine, Colin Carlile, Mourad Mimouni, Soria Zeroual, Mohammed Sadok Mahboub, Imad Hamadneh, Ali Boudjada, Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Université d'El-Oued, Paul Scherrer Institute (PSI), Uppsala University, The University of Jordan (JU), Université Mentouri Constantine [Algérie] (UMC), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Université frères Mentouri Constantine I (UMC)
Subjects: Materials science, 010304 chemical physics, Spin states, General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, Molecular physics, Inelastic neutron scattering, 0104 chemical sciences, Crystal, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Delocalized electron, symbols.namesake, 0103 physical sciences, symbols, [CHIM.CRIS]Chemical Sciences/Cristallography, Molecule, [CHIM]Chemical Sciences, Density functional theory, Physical and Theoretical Chemistry, van der Waals force, Monoclinic crystal system
Abstract: International audience; Dibromomesitylene (DBMH) is one of the few molecules in which a methyl group is a quasi-free rotor in the crystal state. Density functional theory calculations - using the Born-Oppenheimer approximation (BOa) - indicate that in isolated DBMH, Me4 and Me6 are highly hindered in a 3-fold potential V-3 > 55 meV while Me2 symmetrically located between two Br atoms has a small 6-fold rotation hindering potential: V-6 similar to 8 meV. Inelastic neutron scattering studies have shown that this is also true in the crystal, the Me2 tunneling gap being 390 mu eV at 4.2 K and V-6 similar to 18 meV. In the monoclinic DBMH crystal, molecules are packed in an anti-ferroelectric manner along the oblique a axis, favoring strong van der Waals interactions, while in the corrugated bc planes each molecule has a quasi hexagonal environment and weaker interactions. This results in the nearby environment of Me2 only being composed of hydrogen atoms. This explains why the Me2 rotation barrier remains small in the crystal and mainly 6-fold. Using the same potentials in the Schrodinger equation for a -CD3 rotor has allowed predicting a tunneling gap of 69 mu eV for deuterated Me2 in very good agreement with inelastic neutron scattering measurements. Therefore, because of a rare and unexpected local symmetry in the crystal, the Me2 rotation barrier remains small and 6-fold and hydrogen nuclei are highly delocalized and not relevant to the Born-Oppenheimer approximation. This and the neglect of spin states explain the failure of density functional theory calculations for finding the rotation energy levels of Me2.
Published: 2021
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20. Proceedings of the 4th International Conference on Electrical Engineering and Control Applications

Author: Bououden, Sofiane, Chadli, Mohammed, Ziani, Salima, Zelinka, Ivan, Faculty of Sciences and Technology, University Abbes Laghrour Khenchela, Informatique, BioInformatique, Systèmes Complexes (IBISC), Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay, Department of Electronics, University of Frères Mentouri Constantine 1, Faculty of Electrical Engineering and Computer Science, Technical University of Ostrava [Ostrava] (VSB), and Université frères Mentouri Constantine I (UMC)
Subjects: ComputingMilieux_MISCELLANEOUS, [SPI.AUTO]Engineering Sciences [physics]/Automatic
Abstract: International audience
Published: 2021
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21. Conjugate Mixed Convection in a Horizontal Cylindrical Duct under the Solid Shell Internal Heat Generation

Author: Bessaih, Rachid, Abid, Chérifa, ABID, Cherifa, Université frères Mentouri Constantine I (UMC), Institut universitaire des systèmes thermiques industriels (IUSTI), and Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS)
Subjects: [PHYS]Physics [physics], Physics::Fluid Dynamics, heat transfer, horizontal duct, Mixed convection, lcsh:Mechanics of engineering. Applied mechanics, lcsh:TA349-359, local and average Nusselt numbers, [PHYS] Physics [physics]
Abstract: International audience; This paper deals with three-dimensional, mixed convection in a cylindrical duct horizontally. This latter is partially subjected to a uniform volumetric heat generation at the solidliquid interface. The working fluid (water) with a parabolic velocity profile and a constant temperature T0 enters the tube. The study was carried out for different Richardson numbers values Ri=0.1-8 at Reynolds number Re=600. Results were conducted so that to show the influence of Richardson number Ri on the dynamic and thermal fields and local Nusselt number Nu(q,z) and peripherally averaged axial Nusselt number Nu(z). Also, analyses of the results showed that the hydrodynamic effects are manifested by the existence of secondary flow, inducing temperature gradient at a crosssection between the top and bottom of the duct. The reversed flow is observed for a low Reynolds number Re=10. A significant increase in heat exchange is observed in mixed convection compared to pure forced convection flow. Correlations for the variation of average Nusselt number Nu (Ri,z) at the entrance region with Ri and z=z¢/Di and local Nusselt Nu(Ri) number in the hydrodynamics establishment zone are proposed and compared with the present numerical results.
Published: 2021

22. Cobalt(II), Nickel(II) and Zinc(II) complexes based on DHA: Synthesis, X-ray crystal structure, antibacterial activity and DFT computational studies

Author: Franck Rabilloud, Amel Marir, Louisa Aribi-Zouioueche, Barkahem Anak, Erwann Jeanneau, Toma Mouas, Amel Djedouani, Université Badji Mokhtar Annaba (UBMA), Université de Constantine, Université frères Mentouri Constantine I (UMC), Centre de diffractométrie Henri Longchambon, Institut de Chimie de Lyon, École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon, Physico-chimie théorique (THEOCHEM), Institut Lumière Matière [Villeurbanne] (ILM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Université Badji Mokhtar - Annaba [Annaba] (UBMA), Université Mentouri Constantine [Algérie] (UMC), École normale supérieure - Lyon (ENS Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Université Claude Bernard Lyon 1 (UCBL)
Subjects: chemistry.chemical_element, Zinc, Crystal structure, 010402 general chemistry, DFT calculations, 01 natural sciences, Analytical Chemistry, Nickel(II), Inorganic Chemistry, [SPI]Engineering Sciences [physics], Dehydroacetic acid, [CHIM]Chemical Sciences, Spectroscopy, Coordination geometry, [PHYS]Physics [physics], 010405 organic chemistry, Ligand, Organic Chemistry, food and beverages, Cobalt(II), X-ray crystal structure, 0104 chemical sciences, 3. Good health, Nickel, Crystallography, Octahedron, chemistry, Zinc(II) complexes, lipids (amino acids, peptides, and proteins), Density functional theory, Antibacterial activity, Cobalt
Abstract: International audience; In the present work, a combined experimental and computational study of three new DHA chelates namely [Co(DHA)2.2DMSO] (1), [Ni(DHA)2.2DMF] (2) and [Zn (DHA)2.2DMF] (3), (DHA = 3-Acetyl-4-hydroxy-6-methyl-2-oxo-2H-pyran) is reported. Synthesized compounds are characterized by FT-IR which indicates the metal coordination via both oxygen atom, while single-crystal X-ray crystallography confirms the chelates structure as mononuclear complexes having a distorted octahedral coordination geometry of type MO6 with intermolecular C–H⋯O bonds. Structures and electronic properties investigated in the framework of the density functional theory (DFT) are in good agreement with experimental results. Besides, a comparative evaluation of in vitro antibacterial potential of DHA and derivatives exhibits better results for DHA free ligand, even close to the effect of antibiotics used as references, highlighting the role of hydroxyl function in case of this application.
Published: 2020
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23. Electronic structure and magnetic properties of naphthalene- and stilbene-diimide-bridged diuranium(V) complexes: a theoretical study

Author: Gilberte Chambaud, Majdi Hochlaf, Seddik Boucenina, Samir Meskaldji, Abdou Boucekkine, Roberto Linguerri, Lotfi Belkhiri, Laboratoire Instrumentation, Simulation et Informatique Scientifique (COSYS-LISIS), Université Gustave Eiffel, Université Mentouri Constantine [Algérie] (UMC), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Université frères Mentouri Constantine I (UMC), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Materials science, Diuranium(V) complexes, Electronic structure, Broken symmetry, 010402 general chemistry, 01 natural sciences, Catalysis, Inorganic Chemistry, chemistry.chemical_compound, Delocalized electron, Atomic orbital, Diimide, 0103 physical sciences, [CHIM]Chemical Sciences, Antiferromagnetism, Molecular orbital, Magnetic exchange coupling, Physical and Theoretical Chemistry, ZORA/B3LYP, 010304 chemical physics, Spin polarization, Organic Chemistry, Inductive coupling, 0104 chemical sciences, 3. Good health, Computer Science Applications, Crystallography, Computational Theory and Mathematics, chemistry
Abstract: International audience; The magnetic exchange coupling between two diuranium(V) ions exhibiting the 5f1-5f1 configuration in diimide-bridged complexes [Cp3UV]2(μ-L) (L = stilbene-, naphthalene-diimide) has been investigated theoretically using relativistic ZORA/DFT calculations. Using two different hybrid PBE0 and B3LYP functionals, combined with the broken symmetry (BS) approach, we found that the BS states of both naphthalene and stilbene complexes have lower energy than the corresponding high-spin (HS) triplet ones. The B3LYP/BS estimated exchange coupling J constants (− 16.1 vs. − 9.0 cm−1 respectively for the naphthalene and stilbene complexes) corroborate well with those obtained previously for other pentavalent diuranium(V) diimide-bridged systems. The computed J value is found to be sensitive to π-network linking the two magnetic U(V) centers. The natural spin density distributions and molecular orbital analyses explain well the antiferromagnetic character of these compounds and clarify the crucial role of the π aromatic spacer in promoting spin polarization and delocalization favoring the magnetic coupling. Furthermore, the effective involvement of the 6d/5f metal orbitals in metal-ligand bonding plays an important role for the magnetic communication between the two active U(V) 5f electrons.
Published: 2020
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24. Chemical compounds and antioxidant activity of Centaurea solstitialis ssp. schouwii (DC.) Q. et S. (Asteraceae)

Author: Aliouche, Lamia, Mosset, Paul, León, Francisco, Brouard, Ignacio, Benayache, Samir, Sarri, Djamel, Benayache, Fadila, Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Universidad de Los Andes [Mérida, Venezuela] (ULA), VARENBIOMOL, Université frères Mentouri Constantine I (UMC), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Universidad de Los Andes [Venezuela] (ULA), and Unité de recherche Valorisation des Ressources Naturelles, Molécules Bioactives, Analyses Physico-Chimiques et Biologiques, Université Mentouri
Subjects: [CHIM.ORGA]Chemical Sciences/Organic chemistry, ComputingMilieux_MISCELLANEOUS
Abstract: International audience
Published: 2020
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25. Characterization of phosphorus interaction with sediments affected by acid mine drainage - relation with the sediment composition

Author: Abdeltif Amrane, Anthony Szymczyk, Laurence Reinert, Sarah Azzouz, Laurent Duclaux, Lamia Boukemara, Chahrazed Boukhalfa, Université Mentouri Constantine [Algérie] (UMC), Laboratoire de Chimie Moléculaire et Environnement (LCME), Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry]), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université frères Mentouri Constantine I (UMC), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)
Subjects: Stratigraphy, 0208 environmental biotechnology, chemistry.chemical_element, Mineralogy, 02 engineering and technology, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, 010501 environmental sciences, engineering.material, 01 natural sciences, chemistry.chemical_compound, Adsorption, Jarosite, Mine sediments, 0105 earth and related environmental sciences, Sorption kinetics, Chemistry, Schwertmannite, Phosphorus, Sediment, Geology, Sorption, Acid mine drainage, Phosphate, 6. Clean water, 020801 environmental engineering, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Environmental chemistry, Sorption isotherm, engineering
Abstract: International audience; Phosphorus sorption capacity was investigated in surface sediments derived from an abandoned zinc-lead mine area located in northeastern Algeria. The forms and the distribution of phosphorus in the raw sediment were identified using the sequential chemical extractions method. Batch experiments were done to study the adsorption kinetics and isotherms. The pH effect was evaluated by macroscopic and infrared analyses. In raw sediment, speciation results show that phosphorus is dominantly bound to oxyhydroxides. Sorption experiments demonstrate that phosphorus uptake is principally related to sediment composition. The nature of the dominant iron oxyhydroxide has a substantial role in the adsorption capacity and the mechanism interaction. The adsorption kinetics can be described by the second order and Elovich models. The isotherms data are successfully modeled by the Temkin equation. The maximum phosphorus removal is reached under acidic pH. Spectroscopic analyses reveal that the predominance of jarosite implies electrostatic 2 interaction with sediment particles. However, in the case of schwertmannite predominance, phosphate ions are adsorbed by the ligand exchange mechanism.
Published: 2017
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26. Bayesian prediction modeling for two-stage experimental trials for Poisson or Gamma distributed data

Author: Druilhet, Pierre, Bourezaz, Houda, Merabet, Hayet, Université Clermont Auvergne (UCA), Département de Mathématiques, and Université frères Mentouri Constantine I (UMC)
Subjects: [STAT]Statistics [stat], experimental trials, Bayesian predictive distribution, satisfaction indices, two-stage sequential analysis, Poison and Gamma outcomes
Abstract: International audience; We consider Bayesian prediction modeling to evaluate a satisfaction index after a first phase of experiment in order to decide to stop or continue at the second stage. We apply this method to Poisson and Gamma distributed outcomes in many fields such as reliability or survival analysis for early termination due to either futility or efficacy. We look at two kinds of decisions making: an hybrid Bayesian-frequentist or a full Bayesian approach.
Published: 2020
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27. AlCl3-promoted reaction of cycloalkanones with hydrazones: A convenient direct synthesis of 4,5,6,7-tetrahydro-1H-indazoles and their analogues (vol 60, 150988, 2019)

Author: Laroum, Rima, Berrée, Fabienne, Roisnel, Thierry, Dorcet, Vincent, Carboni, Bertrand, Debache, Abdelmadjid, Université frères Mentouri Constantine I (UMC), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Mentouri Constantine [Algérie] (UMC), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)
Subjects: [CHIM]Chemical Sciences, ComputingMilieux_MISCELLANEOUS
Abstract: International audience
Published: 2019
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28. Theoretical Investigation of the Electronic Structure and Magnetic Properties of Oxo-Bridged Uranyl(V) Dinuclear and Trinuclear Complexes

Author: Billel Teyar, Abdou Boucekkine, Boris Le Guennic, Marinella Mazzanti, Lotfi Belkhiri, Seddik Boucenina, Université Mentouri Constantine [Algérie] (UMC), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Ecole Polytechnique Fédérale de Lausanne (EPFL), Algerian PRFU project (2018-2022) [B00L01UN250120180015], French GENCI-IDRIS program [2017-2018-080649], French GENCI-CINES program [2017-2018-080649], COST action [CM-1006], Swiss National Science Foundation [200021_162430], Université frères Mentouri Constantine I (UMC), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: order regular approximation, 010405 organic chemistry, Chemistry, u-iv, Electronic structure, Crystal structure, 010402 general chemistry, Uranyl, 01 natural sciences, single-molecule-magnet, 0104 chemical sciences, exchange coupling-constants, Inorganic Chemistry, Core (optical fiber), Crystallography, chemistry.chemical_compound, correlation-energy, actinide complexes, [CHIM]Chemical Sciences, Single-molecule magnet, Physical and Theoretical Chemistry, cation-cation interactions, broken symmetry approach, orbital interactions, crystal-structures
Abstract: The uranyl(V) complexes [UO2(dbm)(2)K(18C6)](2) (dbm = dibenzoylmethanate) and [UO2(L)](3)(L = 2-(4-tolyl)-1,3-bis(quinolyl)malondiiminate), exhibiting diamond-shaped U2O2 and triangular-shaped U3O3 cores respectively with 5f(1)-5f(1 )and 5f(1)-5f(1)-5f(1) configurations, have been investigated using relativistic density functional theory (DFT). The bond order and QTAIM analyses reveal that the covalent contribution to the bonding within the oxo cores is slightly more important for U3O3 than for U2O2, in line with the shorter U-O distances existing in the trinuclear complex in comparison to those in the binuclear complex. Using the broken symmetry (BS) approach combined with the B3LYP functional for the calculation of the magnetic exchange coupling constants (J) between the magnetic centers, the antiferromagnetic (AF) character of these complexes was confirmed, the estimated J values being respectively equal to -24.1 and -7.2 cm(-1) for the dioxo and trioxo species. It was found that the magnetic exchange is more sensitive to small variations of the core geometry of the dioxo species in comparison to the trioxo species. Although the robust AF exchange coupling within the UxOx cores is generally maintained when small variations of the UOU angle are applied, a weak ferromagnetic character appears in the dioxo species when this angle is higher than 114 degrees, its value for the actual structure being equal to 105.9 degrees. The electronic factors driving the magnetic coupling are discussed.
Published: 2019
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29. Ene reactions of 2-borylated α-methylstyrenes a practical route to 4-methylenechromanes and derivatives

Author: Abdelmadjid Debache, Bertrand Carboni, Thierry Roisnel, Chaima Boureghda, Fabienne Berrée, Aurélie Macé, Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université frères Mentouri Constantine I (UMC), Université de Rennes 1, Centre National de la Recherche Scientifique, Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), and Université Mentouri Constantine [Algérie] (UMC)
Subjects: 010405 organic chemistry, Silica gel, Organic Chemistry, chemistry.chemical_element, 010402 general chemistry, 01 natural sciences, Biochemistry, Combinatorial chemistry, 0104 chemical sciences, Catalysis, chemistry.chemical_compound, chemistry, [CHIM]Chemical Sciences, Scandium, Physical and Theoretical Chemistry, Sodium perborate, Trifluoromethanesulfonate, Ene reaction
Abstract: International audience; 4-Methylenechromanes were prepared via a three-step process from 2-borylated -methylstyrenes. This sequence is based on a key glyoxylate-ene reaction catalyzed by scandium(III) triflate. The resulting -hydroxy boronates, which cyclise to seven-membered homologues of benzoxaborole on silica gel, were cleanly oxidized with sodium perborate, then cyclised under Mitsunobu conditions. Additionally, several further functional transformations of 4-methylenechromanes or their precursors were carried out to illustrate the synthetic potential of these intermediates.
Published: 2019
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30. Triterpenes from Salvia argentea var. aurasiaca and their antibacterial and cytotoxic activities

Author: Sophie C. Gangloff, Hamid Morjani, Hichem Lakhal, Zahia Kabouche, Djemaa Berrehal, Amin Abedini, Meryem Lehbili, Ahmed Kabouche, Sara Bechkri, Laurence Voutquenne-Nazabadioko, Abdulmagid Alabdul Magid, Université frères Mentouri Constantine I (UMC), Institut de Chimie Moléculaire de Reims - UMR 7312 (ICMR), Université de Reims Champagne-Ardenne (URCA)-Institut de Chimie du CNRS (INC)-SFR CAP Santé (Champagne-Ardenne Picardie Santé), Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-SFR Condorcet, Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS), Biomatériaux et inflammation en site osseux - EA 4691 (BIOS), Université de Reims Champagne-Ardenne (URCA)-Institut National de la Santé et de la Recherche Médicale (INSERM)-SFR CAP Santé (Champagne-Ardenne Picardie Santé), Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV), Université de Reims Champagne-Ardenne (URCA), Biospectroscopie Translationnelle - EA 7506 (BIOSPECT), PERRON, Brigitte, Université Mentouri-Constantine (LOST), Département de chimie, SFR Condorcet, Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-SFR CAP Santé (Champagne-Ardenne Picardie Santé), and Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Serial dilution, [SPI.OPTI] Engineering Sciences [physics]/Optics / Photonic, Phytochemicals, [SDV.BC.BC]Life Sciences [q-bio]/Cellular Biology/Subcellular Processes [q-bio.SC], [SDV.BC.IC] Life Sciences [q-bio]/Cellular Biology/Cell Behavior [q-bio.CB], medicine.disease_cause, 01 natural sciences, Ursane triterpenes, Terpene, chemistry.chemical_compound, Drug Discovery, [SDV.BC.IC]Life Sciences [q-bio]/Cellular Biology/Cell Behavior [q-bio.CB], Cytotoxic T cell, Salvia, Traditional medicine, biology, Salvia argentea L. var. aurasiaca, [PHYS.PHYS.PHYS-BIO-PH] Physics [physics]/Physics [physics]/Biological Physics [physics.bio-ph], Molecular Structure, Chemistry, General Medicine, Anti-Bacterial Agents, [SDV.BBM.BP]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biophysics, Staphylococcus aureus, [SPI.SIGNAL]Engineering Sciences [physics]/Signal and Image processing, [PHYS.PHYS.PHYS-BIO-PH]Physics [physics]/Physics [physics]/Biological Physics [physics.bio-ph], [SDV.BBM.BP] Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biophysics, [SDV.CAN]Life Sciences [q-bio]/Cancer, Antineoplastic Agents, [SDV.CAN] Life Sciences [q-bio]/Cancer, medicine, Acetone, [SDV.BC.BC] Life Sciences [q-bio]/Cellular Biology/Subcellular Processes [q-bio.SC], Humans, [SPI.SIGNAL] Engineering Sciences [physics]/Signal and Image processing, Pharmacology, Lamiaceae, Bacteria, 010405 organic chemistry, Plant Components, Aerial, biology.organism_classification, Triterpenes, 0104 chemical sciences, 010404 medicinal & biomolecular chemistry, Salvia argentea, Algeria, [SPI.OPTI]Engineering Sciences [physics]/Optics / Photonic, K562 Cells
Abstract: International audience; Five undescribed ursane-type triterpenes, identified as 1β,3β,15α-trihydroxy-urs-9(11)-12-diene (1), 1β,3β,15α,28-tetrahydroxy-urs-9(11),12-diene (2), 1β,3β-dihydroxy-urs-9(11),12-dien-28-al (3), 1β,3β,7β,15α,28-pentahydroxy-urs-12-ene (4), and 1β,3β,15α-trihydroxy-urs-11-en-28-al (5), together with five known compounds (6–10), were isolated from the acetone extract of the dried aerial parts of Salvia argentea L. var. aurasiaca (Pomel) Batt. et Trab. (Lamiaceae). Structures were elucidated on the basis of extensive spectroscopic analysis including HR-ESI-MS, 1D- and 2D-NMR techniques and comparison with literature data. The antibacterial evaluation of compounds 1–10 of the acetone extract of the dried aerial parts, in addition to nine compounds (11–19) previously isolated from the extract of the fresh aerial parts, by bioautography on Staphylococcus aureus followed by the determination of MIC values of active compounds by serial dilution technique against five bacteria, revealed that two compounds have an antibacterial effect comparable to antibiotics.The cytotoxic activity evaluation of compounds 1–19 showed that Six compounds exhibited an antiproliferative activity against K562 and HT1080 cells with IC50 values ranging from 30.25 to 70.32 μM.
Published: 2019
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31. Concentrations and fingerprints of PAHs and PCBs adsorbed onto marine plastic debris from the Indonesian Cilacap coast and theNorth Atlantic gyre

Author: Stephanie Lebarillier, R. Bouhroum, Pascal Wong-Wah-Chung, Laure Malleret, Abdelaziz Boulkamh, A. ter Halle, Laurence Asia, Pierre Doumenq, Agung Dhamar Syakti, Université des Frères Mentouri, Laboratoire des Techniques Innovantes de Préservation de l’Environnement, Laboratoire Chimie de l'environnement (LCE), Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC), Interactions moléculaires et réactivité chimique et photochimique (IMRCP), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut de Chimie de Toulouse (ICT-FR 2599), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD), Université frères Mentouri Constantine I (UMC), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut Ecologie et Environnement (INEE), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Fédération de Recherche Fluides, Energie, Réacteurs, Matériaux et Transferts (FERMAT), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), SMODD - Systèmes Moléculaires Organisés et Développement Durable (SMODD), and Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie de Toulouse (ICT)
Subjects: 0106 biological sciences, North Atlantic gyre, 010504 meteorology & atmospheric sciences, Marine plastic debris, Aquatic Science, 01 natural sciences, chemistry.chemical_compound, Adsorption, PAHs, Ocean gyre, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, [CHIM]Chemical Sciences, 14. Life underwater, PCBs, Ecology, Evolution, Behavior and Systematics, 0105 earth and related environmental sciences, Naphthalene, geography, geography.geographical_feature_category, Ecology, 010604 marine biology & hydrobiology, Contamination, Phenanthrene, Acenaphthylene, Debris, Indonesian Cilacap coast, chemistry, 13. Climate action, Environmental chemistry, Pyrene, Animal Science and Zoology
Abstract: International audience; 20 We investigated the contamination of marine plastic debris from the Indonesian Cilacap coast 21 and the North Atlantic gyre by polycyclic aromatic hydrocarbons (PAHs) and polychlorinated 22 biphenyls (PCBs). The mean concentrations of 15 PAHs in gyre were 58 and 142 ng/g in 23 polyethylene (PE) and polyethylene terephthalate (PET) debris, respectively, while PE and 24 polypropylene (PP) Indonesian debris exhibited an average content of 552 ng/g (mainly 25 naphthalene). The mean concentration of 61 PCBs in open ocean debris was 12.2 ng/g, while 26 coastal debris showed a worryingly high mean value of 1.4×10 4 ng/g, with the notable presence 27 of CB6, 101 and 173. PE gyre debris contained mostly high molecular weight PAHs such as 28 benzo(g,h,i)perylene and indeno(1,2,3-cd)pyrene and low-chlorinated PCBs such as CB52, 77 29 and 105, whereas PET debris contained low molecular weight PAHs (mainly acenaphthylene 30 and phenanthrene) and high-chlorinated PCBs such as CB204. 31 32 33 Highlights 34 • First results on the pollution of plastic debris from Indonesian coast and North Atlantic 35 gyre 36 • The cumulative PAHs and PCBs' concentration is 91 ng/g in North Atlantic gyre 37 debris. 38 • Indonesian coastal debris are 150 times more polluted than North Atlantic gyre ones 39 • PAHs' concentrations in PET from the North Atlantic gyre are slightly higher than in 40 PE 41 • Fingerprints of PAHs and PCBs in marine plastic contrasted according to the 42 microplastic source. 43 44
Published: 2019
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32. Hydrates and polymorphs of lead squarate Pb(C4O4): Structural transformations studied by in situ X-ray powder diffraction and solid state NMR

Author: Chaouki Boudaren, Thierry Bataille, Nathalie Audebrand, Cassandre Kouvatas, Chahrazed Trifa, Amira Bouhali, Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Université Mentouri Constantine [Algérie] (UMC), Laboratoire catalyse et spectrochimie (LCS), Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Université de Caen Normandie (UNICAEN), Normandie Université (NU), The authors thank Dr Thierry Roisnel (http://www.cdifx.univ-rennes1.fr) for assistance in X-ray single-crystal data collection. FEDER contributed to the purchase of the AVIII 500 MHz solid state NMR spectrometer at the LCS., Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université frères Mentouri Constantine I (UMC), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes-Centre National de la Recherche Scientifique (CNRS), Unité de Recherche de Chimie de l'Environnement et Moléculaire Structurale (CHEMS), and Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS)
Subjects: solid state NMR, Tetrahydrate, thermal behaviour, 010405 organic chemistry, Chemistry, phase transformation and polymorphism, Condensation, Crystal structure, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Inorganic Chemistry, Crystallography, chemistry.chemical_compound, Solid-state nuclear magnetic resonance, in situ powder diffraction, Materials Chemistry, Anhydrous, Molecule, [CHIM]Chemical Sciences, Reactivity (chemistry), Physical and Theoretical Chemistry, ComputingMilieux_MISCELLANEOUS, Powder diffraction, lead squarate
Abstract: International audience; Considering the low dimensionality of the crystal structure of the known lead squarate tetrahydrate, Pb(C4O4)·4H2O, the thermal reactivity of the powdered compound and structural studies of lower hydrates have been investigated from X-ray single-crystal and powder diffraction data, solid state NMR and thermal analyses. It is shown that Pb(H2O)(C4O4) and two polymorphs of anhydrous PbC4O4 can be formed within different conditions. The departure of the water molecules leads to the condensation of initial inorganic chains into 2D or 3D-type crystal structures. The full decomposition of the squarate ligand provides successive lead oxides.
Published: 2019
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33. Abietane diterpenes from the cones of Abies numidica de Lannoy ex Carrière (Pinaceae) and in vitro evaluation of their antimicrobial properties

Author: Zahia Kabouche, Maya Belhadj Mostefa, Ahmed Kabouche, Laurence Voutquenne-Nazabadioko, Amin Abedini, Sophie C. Gangloff, Université frères Mentouri Constantine I (UMC), Institut de Chimie Moléculaire de Reims - UMR 7312 (ICMR), Université de Reims Champagne-Ardenne (URCA)-Institut de Chimie du CNRS (INC)-SFR CAP Santé (Champagne-Ardenne Picardie Santé), Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-SFR Condorcet, Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS), Biomatériaux et inflammation en site osseux - EA 4691 (BIOS), Université de Reims Champagne-Ardenne (URCA)-Institut National de la Santé et de la Recherche Médicale (INSERM)-SFR CAP Santé (Champagne-Ardenne Picardie Santé), Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV), Université de Reims Champagne-Ardenne (URCA), VOUTQUENNE, Laurence, Université Mentouri Constantine [Algérie] (UMC), SFR Condorcet, Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-SFR CAP Santé (Champagne-Ardenne Picardie Santé), and Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Staphylococcus aureus, solid medium, liquid medium, [CHIM.THER] Chemical Sciences/Medicinal Chemistry, Microbial Sensitivity Tests, [CHIM.THER]Chemical Sciences/Medicinal Chemistry, Plant Science, medicine.disease_cause, 01 natural sciences, Biochemistry, Enterococcus faecalis, [SDV.BV.BOT] Life Sciences [q-bio]/Vegetal Biology/Botanics, Analytical Chemistry, Microbiology, chemistry.chemical_compound, Anti-Infective Agents, medicine, Abietane, antimicrobial activity, bioautography, biology, Plant Extracts, 010405 organic chemistry, Abies numidica, Organic Chemistry, [SDV.BV.BOT]Life Sciences [q-bio]/Vegetal Biology/Botanics, Pinaceae, Antimicrobial, biology.organism_classification, 0104 chemical sciences, 3. Good health, abietane diterpenes, 010404 medicinal & biomolecular chemistry, chemistry, Abietanes, Listeria, Micrococcus luteus, Abies
Abstract: International audience; Eight known abietane diterpenes (1-8) were isolated for the first time from Abies numidica cones (Pinaceae). The structures of all compounds were established by means of 1D and 2D NMR, and UV spectral analyses. The hydromethanolic extract of A. numidica cones was tested for its antimicrobial activity against 17 gram-positive and gram-negative bacteria and against five yeasts by the use of liquid and solid medium and bioautography methods. The best antimicrobial activity was found against gram-positive bacteria (MIC ≤ 0.3 mg/mL) Bacillus subtilis, Enterococcus faecalis ATCC 1034, Staphylococcus aureus 8325.4, S. aureus CIP 53.154, Micrococcus luteus and Listeria innocua and against Candida yeasts. The determination of MIC's of isolated products showed a high activity of compounds 4 and 6 against S. aureus, L. innocua (MIC = 62.5 μg/mL) and E. faecalis (MIC = 125 μg/mL).
Published: 2016
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34. A new praseodymium-based coordination polymers with 1,10-phenantroline and glutarate ligands: Synthesis, crystal structure and luminescent properties

Author: Roza Maouche, Olivier Guillou, Yan Suffren, Sabrina Belaid, Carole Daiguebonne, Belkacem Benmerad, Sofiane Bouacida, Université Abderrahmane Mira [Béjaïa], Université Mentouri Constantine [Algérie] (UMC), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Algerian ministry of higher education and scientific research, Université frères Mentouri Constantine I (UMC), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Luminescence, Coordination polymer, Praseodymium, Phenanthroline, chemistry.chemical_element, Infrared spectroscopy, Crystal structure, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, Triclinic crystal system, 010402 general chemistry, 01 natural sciences, Analytical Chemistry, Inorganic Chemistry, chemistry.chemical_compound, Praseodymium-based coordination polymer, Spectroscopy, 010405 organic chemistry, Ligand, Organic Chemistry, 0104 chemical sciences, Crystallography, Glutaric acid, chemistry, Single crystal
Abstract: A praseodymium-based coordination polymer with chemical formula [Pr(Hglu)(glu)phen·2H2O]∞ (phen = 1,10-phenanthroline, glu = glutarate) has been hydrothermally synthesized as single crystal, structurally characterized by X-ray diffraction, IR spectroscopy and ATG measurements. This compound crystallizes in the triclinic system, space group P 1 ¯ , with the following cell parameters: a = 9.8254(9) A, b = 11.0617(9) A, c = 12.8552(12) A, α = 97.588(3)°, β = 108.427(3)°, γ = 112.643(3)°, V = 1170.87(19) A3 and Z = 2. The praseodymium cation is nine-fold coordinated by one chelating phenanthroline ligand, two mono-protonated glutarate ligands, and three fully de-protonated glutarate ligands. The crystal structure is 1D and can be described on the basis of double molecular chains that bridge di-nuclear units. Inside a di-nuclear unit, Pr(III)-Pr(III) distance is 4.0475(3) A. Room temperature solid-state emission spectrum has been recorded under 295 nm excitation wavelength. It shows the characteristic peaks of Pr3+ ion between 480 and 750 nm.
Published: 2021
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35. Physicochemical and microbiological characteristics of El-Guedid from meat of different animal species

Author: Fairouz Djeghim, Ibtissem Sanah, Abdelghani Boudjellal, Roumeila Bader, Sabine Leroy, Stéphane Portanguen, Régine Talon, Philippe Ruiz, Philippe Gatellier, Samira Becila, Equipe MaQuaV, INATAA, Université Mentouri Constantine [Algérie] (UMC), Microbiologie Environnement Digestif Santé (MEDIS), Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Clermont Auvergne (UCA), Équipe Transformation et Elaboration des Produits Agro-Alimentaires (TEPA), Laboratoire de Nutrition et Technologies Alimentaires (LNTA), Qualité des Produits Animaux (QuaPA), Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Institut de la Nutrition de l'Alimentation et des Technologies Agro-Alimentaire (INATAA), baEquipe MaQuaV, INATAA, and Université frères Mentouri Constantine I (UMC)
Subjects: El-Guedid, Salmonella, Camelus, Water activity, Food Handling, Staphylococcus, [SDV]Life Sciences [q-bio], Sodium Chloride, medicine.disease_cause, 0404 agricultural biotechnology, Lactobacillales, Dry-salted meat product, Lactic acid bacteria, medicine, Animals, Food science, Desiccation, Coagulase negative staphylococci, 2. Zero hunger, Staphylococcus saprophyticus, Sheep, biology, Chemistry, Goats, 0402 animal and dairy science, food and beverages, 04 agricultural and veterinary sciences, biology.organism_classification, 040401 food science, 040201 dairy & animal science, Lactobacillus sakei, Meat Products, Leuconostoc mesenteroides, Algeria, Food Microbiology, Listeria, Cattle, Coagulase, Dried meat, Coagulase negative staphylocci, Food Science
Abstract: International audience; El-Guedid is an Algerian traditional meat-based product that is prepared from red meats. It belongs to the wide diversity of salted/dried meat products. This study described the physicochemical and microbiological properties of different products from four animal origins and during all the conservation. Results indicated that these products were mainly characterized by a low moisture with an average decrease of water content between 15.6% and 16.3% for all the samples, and a decrease in water activity ranging from 0.66 to 0.68, while the salt content ranged from 8.8 to 19.3%. A decrease in pH values oscillated from (6.3–6.4) to reach (5.2–5.5) at T0 and T365 consecutively, in all the samples. Microbial analyses revealed the absence of pathogenic bacteria such as Listeria and Salmonella but the sporadic contamination by Staphylococcus aureus up to one month of ripening. Lactic acid bacteria and coagulase negative staphylococci were the dominant populations in El-Guedid with Leuconostoc mesenteroides, Lactobacillus sakei, and Staphylococcus saprophyticus as the main species identified. All these populations decreased along the process and reached low levels (2 log CFU/g) at the end of storage (365 days). The drastic drying of El-Guedid led to safe traditional meat product that could promote its production.
Published: 2021
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36. Facile synthesis of 5-arylidene rhodanine derivatives using Na2SO3 as an eco-friendly catalyst. Access to 2-mercapto-3-aryl-acrylic acids and a benzoxaborole derivative

Author: Abdelmadjid Debache, Vincent Dorcet, Fabienne Berrée, Bertrand Carboni, Chaima Boureghda, Raouf Boulcina, Université Mentouri Constantine [Algérie] (UMC), Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Ministere de l'Enseignement Superieur et de la Recherche (Algeria), Université frères Mentouri Constantine I (UMC), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Benzoxaborole, Ethanol, 010405 organic chemistry, Aryl, Organic Chemistry, Sodium sulfite, 010402 general chemistry, 01 natural sciences, Biochemistry, Combinatorial chemistry, Environmentally friendly, 0104 chemical sciences, Catalysis, chemistry.chemical_compound, Rhodanine, 5-Arylidene rhodanine, chemistry, Derivative (finance), Knoevenagel reaction, Drug Discovery, 2-Mercaptoacrylic acids, [CHIM]Chemical Sciences, Knoevenagel condensation, Boronic acid
Abstract: International audience; A simple, efficient and environment-friendly procedure for the synthesis of 5-arylidene rhodanines derivatives via a Knoevenagel type reaction was developed using rhodanine, a variety of differently substituted aldehydes and Na2SO3 as benign catalyst in ethanol. Selected 5-arylidene rhodanines were subjected to basic hydrolysis to afford 2-mercapto-3-substituted-acrylic acids. The presence of a boronic acid group is well tolerated in such transformations. In the case of 2-formylphenylboronic acid, this sequence opens access to a new benzoxaborole derivative.
Published: 2021
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37. Methanogenic potential of tropical feeds rich in hydrolyzable tannins

Author: Rira, Moufida, Morgavi, Diego, Genestoux, Lucette, Djibiri, Sihem, Sekhri, Ines, Doreau, Michel, Université frères Mentouri Constantine I (UMC), Unité Mixte de Recherche sur les Herbivores - UMR 1213 (UMRH), Institut National de la Recherche Agronomique (INRA)-VetAgro Sup - Institut national d'enseignement supérieur et de recherche en alimentation, santé animale, sciences agronomiques et de l'environnement (VAS), AnimalChange project - European Commission FP7 Food, Agriculture and Fisheries, Biotechnology, European Project: 266018,EC:FP7:KBBE,FP7-KBBE-2010-4,ANIMALCHANGE(2011), Université des Frères Mentouri (Constantine 1), Institut National de la Recherche Agronomique (INRA)-VetAgro Sup - Institut national d'enseignement supérieur et de recherche en alimentation, santé animale, sciences agronomiques et de l'environnement (VAS)-AgroSup Dijon - Institut National Supérieur des Sciences Agronomiques, de l'Alimentation et de l'Environnement, and VetAgro Sup - Institut national d'enseignement supérieur et de recherche en alimentation, santé animale, sciences agronomiques et de l'environnement (VAS)-Institut National de la Recherche Agronomique (INRA)-AgroSup Dijon - Institut National Supérieur des Sciences Agronomiques, de l'Alimentation et de l'Environnement
Subjects: hydrolyzable tannins, rumen fermentation, methane, [SDV]Life Sciences [q-bio], [INFO]Computer Science [cs], ruminant, Acacia nilotica, [SHS]Humanities and Social Sciences
Abstract: International audience; The present study was carried out to determine the effect of Acacia nilotica, a tropical plant rich in hydrolyzable tannins (HT), on rumen fermentation and methane (CH4) production in vitro. We used leaves and pods from A. nilotica alone and combined. The combination of HT from A. nilotica leaves and pods and condensed tannins (CT) from Calliandra calothyrsus and Leucaena leucocephala were also evaluated to assess potential differences in biological activity between HT and CT. Four series of 24-h incubations were performed using rumen contents of 4 sheep fed a tropical grass (natural grassland based on Dichanthium spp.). A first experiment tested different levels of replacement of this tropical forage (control [CTL] without tannins) by A. nilotica leaves or pods: 0:100, 25:75, 50:50, 75:25 and 100:0. A second experiment tested the mixture of A. nilotica leaves and pods in different proportions: 100:0, 75:25, 50:50, 25:75, and 0:100. A third experiment tested the 50:50 combination of A. nilotica leaves or pods with C. calothyrsus and L. leucocephala. Acacia nilotica pods and leaves had a high content of HT (350 and 178 g/kg DM, respectively), whereas C. calothyrsus and L. leucocephala had a high content of CT (361 and 180 g/kg DM, respectively). The inclusion of HT from A. nilotica leaves and pods decreased CH4 production dose-dependently (P < 0.01). Total replacement of the CTL by A. nilotica decreased CH4 production by 64 and 55% with leaves and pods, respectively. Pods were richer in HT than leaves, but their antimethanogenic effect did not differ (P > 0.05). Although A. nilotica leaves and pods inhibited fermentation, as indicated by the lower gas production and VFA production (P < 0.01), this effect was less pronounced than for CH4. Volatile fatty acid production decreased by 12% in leaves and by 30% in pods when compared with the CTL alone. Positive associative effect was reported for VFA, when HT-rich sources and CT-rich sources were mixed. Combining the 2 sources of HT did not show associative effects on fermentation or CH4 production (P > 0.05). Hydrolyzable tannin-rich sources were more effective in suppressing methanogenesis than CT-rich sources. Our results show that HT-rich A. nilotica leaves and pods have the potential to reduce ruminal CH4 production.
Published: 2019
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38. AlCl3-promoted reaction of cycloalkanones with hydrazones: a convenient direct synthesis of 4,5,6,7-tetrahydro-1H-indazoles and their analogues

Author: Thierry Roisnel, Rima Laroum, Vincent Dorcet, Bertrand Carboni, Abdelmadjid Debache, Fabienne Berrée, Université Mentouri Constantine [Algérie] (UMC), Institut des Sciences Chimiques de Rennes (ISCR), Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Centre National de la Recherche Scientifique (CNRS)-Ecole Nationale Supérieure de Chimie de Rennes-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES), University of Rennes 1, Centre National de la Recherche Scientifique (CNRS), (France)Centre National de la Recherche Scientifique (CNRS), Ministere de l'Enseignement Superieur et de la Recherche Scientifique (Algeria), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Université frères Mentouri Constantine I (UMC), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Aluminum chloride, 010405 organic chemistry, Chemistry, Organic Chemistry, Hydrazones, Tetrahydroindazoles, 010402 general chemistry, 01 natural sciences, Biochemistry, Combinatorial chemistry, 0104 chemical sciences, Cycloalkanones, Drug Discovery, [CHIM]Chemical Sciences
Abstract: International audience; The AlCl3-promoted reactions of cycloalkanones with hydrazones are described. This approach represents a mild and operationally simple method to access 2,3-diaryl-4,5,6,7-tetrahydro-1H-indazoles and their analogues in good to moderate yields. (C) 2019 Elsevier Ltd. All rights reserved.
Published: 2019
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39. Phosphine/N-heterocyclic carbene palladium complex for Suzuki-Miyaura cross-coupling reactions: The role of water on activity

Author: Agnès Labande, Rinaldo Poli, Youssra Doria Lahneche, Eric Deydier, Jean-Claude Daran, Eric Manoury, Clément Mouton, Meriem Benslimane, Abdelhak Lachguar, Unité de Recherche de Chimie de l'Environnement et Moléculaire Structurale (CHEMS), Université Mentouri Constantine [Algérie] (UMC), Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Ministère de l’Enseignement Supérieur et de la Recherche Scientifique of Algeria (PROFAS B+grant to D.L.), Région Occitanie, Université frères Mentouri Constantine I (UMC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), and Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Denticity, 010405 organic chemistry, Chemistry, Aryl, chemistry.chemical_element, 010402 general chemistry, 01 natural sciences, Coupling reaction, 0104 chemical sciences, Catalysis, Inorganic Chemistry, Suzuki-Miyaura, Kinetic study, chemistry.chemical_compound, Polymer chemistry, Materials Chemistry, Molecule, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Physical and Theoretical Chemistry, Carbene, N-heterocyclic carbene, Phosphine, Palladium
Abstract: International audience; A new bidentate ferrocenyl phosphine/N-heterocyclic carbene (NHC) palladium complex rac-6, bearing a functionalized pendant arm for further grafting on a solid surface, has been synthesized in good yields and fully characterized. The molecular structure of proligand rac-4-BF4 and complex rac-6 were obtained by X-ray diffraction on single crystals. Kinetic studies demonstrated the good activity and stability of rac-6 in the Suzuki-Miyaura coupling of aryl bromides with arylboronic acids. The catalyst proved also to be active for the coupling of more challenging, bulky substrates such as 1-bromo-2-methylnaphthalene and naphthylboronic acid at relatively mild temperatures (40–70 °C) and low loadings (0.1–0.5 mol%). Experiments carried out with various amounts of water highlighted the role of water on both activity and mechanism.
Published: 2019
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40. Acetylacetonato cobalt(III) and iron(III) complexes of picolylamine- and aminopropylamine-bis(phenolate) ligands: Synthesis, characterization and crystal structures

Author: Lucas Thevenin, Rinaldo Poli, Christophe Fliedel, Yasmine Kheira Redjel, Meriem Benslimane, Jean-Claude Daran, Laboratoire de chimie de coordination (LCC), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Unité de Recherche de Chimie de l'Environnement et Moléculaire Structurale (CHEMS), Université Mentouri Constantine [Algérie] (UMC), Ministère de l’Enseignement Supérieur et de la Recherche Scientifique, France, Centre National de la Recherche Scientifique (CNRS, France), Institut Universitaire de France (IUF, France), ANR-14-CE07-0012,FLUPOL,Meilleurs polymères fluorés par la polymérisation radicalaire par voie organométallique(2014), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), and Université frères Mentouri Constantine I (UMC)
Subjects: Steric effects, Coordination sphere, 010405 organic chemistry, Chemistry, Ligand, Amino-phenolate ligands, Iron, chemistry.chemical_element, Crystal structure, Cobalt, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Inorganic Chemistry, Crystallography, Octahedron, Materials Chemistry, [CHIM.CRIS]Chemical Sciences/Cristallography, Molecule, Acetylacetonato (acac) complexes, Chelation, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Physical and Theoretical Chemistry, X-ray crystallography
Abstract: International audience; The reaction between [M(acac)3] (M = Fe, Co, acac = acetylacetonate) and the diamino-bis(phenol) pro-ligands (2-OH-3,5-tBu2-C6H2CH2)2NCH2(2-NC5H4) (H21) and (2-OH-5-tBu-C6H3CH2)2NCH2CH2CH2N(CH3)2 (H22) afforded the [κ4-(N2,O2)M(acac)] complexes [Fe(1)(acac)] (3), [Fe(2)(acac)] (4), [Co(1)(acac)] (5) and [Co(2)(acac)] (6) in moderate yields after crystallization. The proposed formulas were supported by various analytical data (ESI-MS, FT-IR, EA, NMR), and the molecular structure of all complexes was confirmed by X-ray diffraction studies. In each octahedral complex, the diamino-bis(phenolate) ligand (1 or 2) acts as a tetradentate ligand and the coordination sphere is completed by one chelating κ2-O2 acac ligand. Although the previously reported ligand 1 and the new ligand 2 are very similar, their coordination to the FeIII(acac) or CoIII(acac) moieties varies by the arrangement of the donor atoms. While the Ophenolate donor atoms of ligand 1 were found cis to each other in the FeIII complex 3, they are trans in the CoIII complex 5, and vice versa for ligand 2. Since each ligand, 1 and 2, exhibits both configuration, this structural curiosity cannot be easily explained on the basis of steric factors, i.e. ortho-substituents or N,N′-linker length.
Published: 2019
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41. DFT Investigations of the Magnetic Properties of Actinide Complexes

Author: Boris Le Guennic, Abdou Boucekkine, Lotfi Belkhiri, Université frères Mentouri Constantine I (UMC), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Programme Recherche-Formation Universitaire (PRFU) from Direction Generale Recherche Scientifique et Developpement Technologique (DGRSDT) [B00L01UN250120180015], Universite des freres Mentouri of Constantine 1 (Algeria), Université Mentouri Constantine [Algérie] (UMC), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)
Subjects: Electronic structure, 010402 general chemistry, 01 natural sciences, DFT, lcsh:Chemistry, Magnetization, Atomic orbital, Magnetochemistry, Materials Chemistry, [CHIM.COOR]Chemical Sciences/Coordination chemistry, uranium complexes, actinides, 010405 organic chemistry, Relaxation (NMR), Magnetic hysteresis, SMM, 0104 chemical sciences, Electronic, Optical and Magnetic Materials, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Coupling (physics), lcsh:QD1-999, Chemistry (miscellaneous), Chemical physics, Density functional theory, magnetochemistry, Super-exchange
Abstract: International audience; Over the past 25 years, magnetic actinide complexes have been the object of considerable attention, not only at the experimental level, but also at the theoretical one. Such systems are of great interest, owing to the well-known larger spin-orbit coupling for actinide ions, and could exhibit slow relaxation of the magnetization, arising from a large anisotropy barrier, and magnetic hysteresis of purely molecular origin below a given blocking temperature. Furthermore, more diffuse 5f orbitals than lanthanide 4f ones (more covalency) could lead to stronger magnetic super-exchange. On the other hand, the extraordinary experimental challenges of actinide complexes chemistry, because of their rarity and toxicity, afford computational chemistry a particularly valuable role. However, for such a purpose, the use of a multiconfigurational post-Hartree-Fock approach is required, but such an approach is computationally demanding for polymetallic systems-notably for actinide ones-and usually simplified models are considered instead of the actual systems. Thus, Density Functional Theory (DFT) appears as an alternative tool to compute magnetic exchange coupling and to explore the electronic structure and magnetic properties of actinide-containing molecules, especially when the considered systems are very large. In this paper, relevant achievements regarding DFT investigations of the magnetic properties of actinide complexes are surveyed, with particular emphasis on some representative examples that illustrate the subject, including actinides in Single Molecular Magnets (SMMs) and systems featuring metal-metal super-exchange coupling interactions. Examples are drawn from studies that are either entirely computational or are combined experimental/computational investigations in which the latter play a significant role.
Published: 2019
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42. Synthesis of novel 3-(quinazol-2-yl)-quinolines via SNAr and aluminum chloride-induced (hetero) arylation reactions and biological evaluation as proteasome inhibitors

Author: Abdelmadjid Debache, Thierry Roisnel, Fabienne Berrée, Raouf Boulcina, Imen Boualia, Bertrand Carboni, Joëlle Vidal, Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Université Mentouri Constantine [Algérie] (UMC), This work was supported by the University of Rennes 1 and the Centre National de la Recherche Scientifique (CNRS). IB gratefully acknowledges le Ministère de l’Enseignement Supérieur et de la Recherche Scientifique (Algeria) and The Algerian-French scholarship program PROFAS B+, Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Université frères Mentouri Constantine I (UMC)
Subjects: Quinoline, [CHIM.THER]Chemical Sciences/Medicinal Chemistry, 010402 general chemistry, SNAr, 01 natural sciences, Biochemistry, Chloride, chemistry.chemical_compound, Nucleophile, Nucleophilic aromatic substitution, Drug Discovery, medicine, Proteasome inhibitor, Phenols, Biological evaluation, AlCl3-mediated reaction, [CHIM.ORGA]Chemical Sciences/Organic chemistry, 010405 organic chemistry, Aryl, Thiophenol, Organic Chemistry, Quinazoline, Combinatorial chemistry, 0104 chemical sciences, chemistry, Proteasome, medicine.drug
Abstract: International audience; A new series of 3-(quinazol-2-yl)-quinolines was synthesized by SNAr reaction from easily prepared 4-chloro-2-(2-chloroquinolin-3-yl)quinazolines and a range of phenols and thiophenol as nucleophiles. The AlCl3-mediated CC bond formation was also successfully exploited to introduce aryl and hereroaryl substituents on one or both heterocyclic units. These procedures afford efficient syntheses of polysubstituted 3-(quinazol-2-yl)-quinolines in few steps and high yields. Some of these polysubstituted 3-(quinazol-2-yl)-quinolines inhibit the human 20S proteasome.
Published: 2020
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43. Reactivity kinetics of sol-gel derived 52S4 glass versus the treatment temperature

Author: Mezahi, Fatima-Zohra, Lucas-Girot, Anita, Oudadesse, Hassane, Harabi, Abdelhamid, Université Mohamed Boudiaf de M'sila, Université frères Mentouri Constantine I (UMC), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Mentouri Constantine [Algérie] (UMC), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)
Subjects: Sol-Gel process, Kinetics reactivity, Bone like-apatite, Temperature, [CHIM.MATE]Chemical Sciences/Material chemistry, Simulated Body Fluid
Abstract: International audience; This work is devoted to study the reactivity of the quaternary glass 52S4 (52% SiO2–30% CaO–14% Na2O–4% P2O5 (wt%)), synthesized by sol-gel process versus the treatment temperature. The dried gel was heat treated at 600 and 650 °C and soaked in simulated body fluid (SBF). XRD results confirm the amorphous character of glass treated at 600 °C even though the heat treatment at 650 °C induces Na2Ca2Si3O9 formation. After soaking in SBF, SEM and EDS results show the formation of carbonated hydroxyapatite (CHA) at the glass surface for both temperatures. For the glasses treated at 600 and 650 °C, two phenomena were observed: the glass dissolution in SBF and the CHA precipitation, but the reactivity kinetics of glass was different when temperature changes. For SGDG600, the CHA began to crystallize after 16 h. For SGDG650, a glass ceramic made of a glassy matrix and of Na2Ca2Si3O9, the crystallized carbonated HA was observed after 2 h. In addition, a new crystallization at the glass surface of Na2Ca2Si3O9 was observed after 15 days.
Published: 2018
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44. Numerical Analysis of the Flexural Response of Rc Beams Strengthened with NSM-CFRP

Author: Ahmed Khene, Nasr-Eddine Chikh, Habib Abdelhak Mesbah, LMDC, Dépt de génie civil, Université M Mentouri Constantine, ALGERIE, Laboratoire de Génie Civil et Génie Mécanique (LGCGM), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Université de Constantine, Université frères Mentouri Constantine I (UMC), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)
Subjects: [SPI.OTHER]Engineering Sciences [physics]/Other, Numerical Analysis, RC Beams, Engineering, business.industry, Numerical analysis, 0211 other engineering and technologies, 020101 civil engineering, 02 engineering and technology, General Medicine, Structural engineering, lcsh:Environmental engineering, 0201 civil engineering, Flexural strength, 021105 building & construction, Strengthening, NSM, CFRP, lcsh:TA170-171, business, Business management, ComputingMilieux_MISCELLANEOUS
Abstract: In this study, we have chosen to use a new technique of reinforcement with composite materials, namely the near surface mounted technique (NSM). The NSM technique consists in inserting strips of carbon fiber reinforced polymer (CFRP) laminate into slits made beforehand at the level of the concrete coating of the elements to be reinforced. A numerical investigation was conducted on rectangular reinforced concrete beams reinforced with NSM-CFRP using the ATENA finite element code. A parametric study was also carried out in this research. The numerical results were compared with the experimental results of the beams tested by other researchers with the same reinforcement configurations. Overall, numerical behavior laws are rather well-suited to those obtained experimentally and the parametric study has also yielded interesting results.
Published: 2018

45. Draft Genome Sequence of Shewanella algidipiscicola H1, a Highly Chromate-Resistant Strain Isolated from Mediterranean Marine Sediments

Author: Baaziz, Hiba, Lemaire, Olivier, Jourlin-Castelli, Cecile, Iobbi-Nivol, Chantal, Méjean, Vincent, Alatou, Radia, FONS, Michel, Bioénergétique et Ingénierie des Protéines (BIP ), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), Université frères Mentouri Constantine I (UMC), ANR-10-INBS-0009,France-Génomique,Organisation et montée en puissance d'une Infrastructure Nationale de Génomique(2010), and Université Mentouri Constantine [Algérie] (UMC)
Subjects: Genome Sequences, bacteria, [SDV.BBM]Life Sciences [q-bio]/Biochemistry, Molecular Biology, [SDV.BBM.BC]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biochemistry [q-bio.BM], equipment and supplies
Abstract: The ability of different Shewanella spp. to convert heavy metals and toxic substances into less toxic products by using them as electron acceptors has led to their use in environmental clean-up strategies., The ability of different Shewanella spp. to convert heavy metals and toxic substances into less toxic products by using them as electron acceptors has led to their use in environmental clean-up strategies. We present here the draft genome sequence of Shewanella algidipiscicola H1, a strain resistant to high concentrations of chromates.
Published: 2018
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46. Field Investigations on Injection Method for Sealing Longitudinal Reflective Cracks

Author: Mouloud Belachia, Samy Mezhoud, Hacène Houari, Pierre Clastres, Université frères Mentouri Constantine I (UMC), Laboratoire Matériaux et Durabilité des constructions (LMDC), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT), Université 20 Août 1955 Skikda, Université Mentouri Constantine [Algérie] (UMC), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), and Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées
Subjects: Materials science, Field (physics), business.industry, 0211 other engineering and technologies, Process (computing), Stiffness, 020101 civil engineering, 02 engineering and technology, Building and Construction, Structural engineering, 0201 civil engineering, [SPI]Engineering Sciences [physics], [SPI.GCIV]Engineering Sciences [physics]/Civil Engineering, 021105 building & construction, medicine, Bearing capacity, medicine.symptom, Safety, Risk, Reliability and Quality, business, Civil and Structural Engineering
Abstract: International audience; This paper presents a field investigation that was conducted to evaluate a crack injection method. The process was proposed for sealing longitudinal cracks (LCs) that had appeared on the surface of a newly constructed highway with composite pavement. The main issue of the procedure was to restore the structural integrity of the affected areas and close the cracks to prevent water ingress into the pavement. A secondary aim was to provide a simple process that would be the most economical for repairing this kind of distress. A number of tests, such as falling weight deflectometer (FWD) and coring samples, were performed after the repair work to provide quality assurance of the injection filling of cracks. Furthermore, the repaired zones were monitored for 3 years to verify the efficiency of the sealing, and results were compared with various other treatment methods executed under the same environmental conditions. Investigation results showed practical effects improving the pavement layer stiffness, and a general profitability of the process even under traffic, without necessitating the closing of the highway. The results clearly demonstrate the effectiveness of such treatment and its competitive cost for repairing the pavement by strengthening the existing structure using injection.
Published: 2018
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47. Anharmonic Computations Meet Experiments (IR, Raman, Neutron Diffraction) for Explaining the Behavior of 1,3,5-Tribromo-2,4,6-trimethylbenzene

Author: Camille Latouche, Abdou Boucekkine, Jean Meinnel, Soumia Ghanemi, Alain Moréac, Vincenzo Barone, Ali Boudjada, Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut des Matériaux Jean Rouxel (IMN), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Ecole Polytechnique de l'Université de Nantes (EPUN), Université de Nantes (UN)-Université de Nantes (UN)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Scuola Normale Superiore di Pisa (SNS), Université frères Mentouri Constantine I (UMC), Laboratoire de Crystallographie - Constantine Algérie, Institut de Physique de Rennes (IPR), Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Ecole Polytechnique de l'Université de Nantes (EPUN), Université de Nantes (UN)-Université de Nantes (UN), Université Mentouri Constantine [Algérie] (UMC), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Centre National de la Recherche Scientifique (CNRS), Meinnel, Jean, Latouche, Camille, Ghanemi, Soumia, Boucekkine, Abdou, Barone, Vincenzo, Moréac, Alain, and Boudjada, Ali
Subjects: 010304 chemical physics, Chemistry, Neutron diffraction, Intermolecular force, Triclinic crystal system, 010402 general chemistry, 01 natural sciences, Molecular physics, Inelastic neutron scattering, 0104 chemical sciences, Bond length, Crystallography, symbols.namesake, 0103 physical sciences, Libration, symbols, [CHIM]Chemical Sciences, Neutron, Physical and Theoretical Chemistry, Raman spectroscopy
Abstract: In the present paper we first show the experimental Raman, infrared, and neutron INS spectra of tribromomesitylene (TBM) measured in the range 50-3200 cm(-1) using crystalline powders at 6 or 4 K. Then, the bond lengths and angles determined by neutron diffraction using a TBM single crystal at 14 K are compared to the computed ones at different levels of theory. Anharmonic computations were then performed on the relaxed structure using the VPT2 approach, and for the lowest normal modes, the HRAO model has led to a remarkable agreement for the assignment of the experimental signatures. A particularity appears for frequencies below 150 cm(-1), and in particular for those concerning the energy levels of "hindered rotation" of the three methyl groups, they must be calculated for one-dimensional symmetrical tops independent of the frame vibrations. This fact is consistent with the structure established by neutron diffraction: the protons of the methyl groups undergoing huge "libration" motions are widely spread in space. The values of the transitions between the librational levels determined by inelastic neutron scattering indicate that the hindering potentials are mainly due to intermolecular interactions different for each methyl group in the triclinic cell.
Published: 2016
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48. Cross metathesis of unsaturated epoxides for the synthesis of polyfunctional building blocks

Author: Kristýna Šichová, Antoine Dupé, Cédric Fischmeister, Meriem K. Abderrezak, Zahia Kabouche, Christian Bruneau, Nancy Dominguez-Boblett, Université frères Mentouri Constantine I (UMC), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Universidad de Sevilla / University of Sevilla, Université Mentouri Constantine [Algérie] (UMC), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), and Universidad de Sevilla
Subjects: Diol, Organic Chemistry, Epoxide, Metathesis, Full Research Paper, 3. Good health, lcsh:QD241-441, chemistry.chemical_compound, Chemistry, chemistry, lcsh:Organic chemistry, Polymer chemistry, Alkoxy group, epoxide, Organic chemistry, Ring-opening metathesis polymerisation, [CHIM]Chemical Sciences, cross metathesis, lcsh:Q, Acrylonitrile, Methyl acrylate, tandem reactions, lcsh:Science, Acyclic diene metathesis, ruthenium catalysts
Abstract: The cross metathesis of 1,2-epoxy-5-hexene (1) with methyl acrylate and acrylonitrile was investigated as an entry to the synthesis of polyfunctional compounds. The resulting cross metathesis products were hydrogenated in a tandem fashion employing the residual ruthenium from the metathesis step as the hydrogenation catalyst. Interestingly, the epoxide ring remained unreactive toward this hydrogenation method. The saturated compound resulting from the cross metathesis of 1 with methyl acrylate was transformed by means of nucleophilic ring-opening of the epoxide to furnish a diol, an alkoxy alcohol and an amino alcohol in high yields.
Published: 2015
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49. Supercritical extraction of essential oil from Juniperus communis L. needles: Application of response surface methodology

Author: Christelle Crampon, Abdeslam-Hassen Meniai, Elisabeth Badens, Ouassila Larkeche, Ahmed Zermane, Laboratoire de l'Ingénierie des Procédés de l'Environnement (LIPE), Université Mentouri Constantine [Algérie] (UMC), Université Larbi-Ben-Mhidi [Oum-El-Bouaghi] (OEB), Département de Chimie Industrielle, Laboratoire de Mécanique, Modélisation et Procédés Propres (M2P2), Centre National de la Recherche Scientifique (CNRS)-École Centrale de Marseille (ECM)-Aix Marseille Université (AMU), Université frères Mentouri Constantine I (UMC), and Aix Marseille Université (AMU)-École Centrale de Marseille (ECM)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Chromatography, biology, Chemistry, General Chemical Engineering, Extraction (chemistry), Supercritical fluid extraction, Supercritical carbon dioxide extraction, Extraction yield, Condensed Matter Physics, Mass spectrometry, biology.organism_classification, Juniperus essential oil, 6. Clean water, Supercritical fluid, law.invention, Response surface methodology, law, Particle diameter, Juniperus communis, [SPI.GPROC]Engineering Sciences [physics]/Chemical and Process Engineering, Physical and Theoretical Chemistry, Essential oil
Abstract: International audience; The extraction of oil from Juniperus communis needles was investigated using supercritical CO2. The extraction was carried out varying the pressure in the range of 10–30 MPa, the temperature within 308–328 K, with a solvent flow rate fixed at 0.42 kg h−1, and a mean particle diameter equal to 0.5 mm or less than 0.315 mm. The operating parameters have been optimized using the response surface methodology where a second order polynomial expression was used to express the oil recovery, and the results were satisfactory. The maximum oil recovery relative to the initial mass was 6.55 wt%. It was obtained for an extraction under 328 K, 30 MPa and a particle diameter less than 0.315 mm. Selected samples of extracts were analyzed using gas chromatography–mass spectrometry (GC/MS) and the results show that the most concentrated compounds were germacrene D and 1-octadecene.
Published: 2015
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50. Determination of Volatile Organic Compounds using Quartz Crystal Microbalances Coated with Hexamethyldisiloxane

Author: Omar C. Lezzar, M. Boutamine, A. Bellel, Khalifa Aguir, Patrice Raynaud, Salah Sahli, Institut des Matériaux, de Microélectronique et des Nanosciences de Provence (IM2NP), Aix Marseille Université (AMU)-Université de Toulon (UTLN)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de recherche microsystèmes et instrumentation (LMI), Université frères Mentouri Constantine I (UMC), Matériaux et Procédés Plasmas (LAPLACE-MPP), LAboratoire PLasma et Conversion d'Energie (LAPLACE), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), and Université de Toulouse (UT)
Subjects: Artificial neural network, Hexamethyldisiloxane, Clinical Biochemistry, Analytical chemistry, 02 engineering and technology, 01 natural sciences, Biochemistry, Analytical Chemistry, Crystal, chemistry.chemical_compound, Atomic force microscopy, [SPI]Engineering Sciences [physics], Quartz crystal microbalance, Plasma-enhanced chemical vapor deposition, Electrochemistry, Volatile organic compounds, Fourier transform infrared spectroscopy, Quartz, Multilayer neural network, Spectroscopy, Principal Component Analysis, 010401 analytical chemistry, Biochemistry (medical), 021001 nanoscience & nanotechnology, 0104 chemical sciences, Monomer, chemistry, 0210 nano-technology, Layer (electronics)
Abstract: Chemical sensors generally suffer from the cross sensitivity problem. For this purpose, the identification of volatile organic compounds (VOCs) using a unselective sensor requires a combination of sensors followed by pattern recognition methods. In the current study, four quartz crystal microbalances (QCMs) were coated by plasma enhanced chemical vapor deposition (PECVD) with the pure vapor of hexamethyldisiloxane (HMDSO) at monomer pressures ranging from 5 to 40 Pa. The coated QCM-based sensors were used for the detection of volatile organic molecules. The sensors responses towards different VOCs showed the possibility to tune the chemical affinity of the sensors by changing only the monomer pressure during the sensitive layer deposition process. Fourier transform infrared (FTIR) spectroscopy and atomic force microscopy (AFM) were used to investigate chemical composition and surface morphology of the coated QCM sensors, respectively. The sensor responses have been used as a database for the ident...
Published: 2018
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