Search

Your search keyword '"Bernard Fraisse"' showing total 7 results
Start Over Author "Bernard Fraisse" Publisher american chemical society (acs)
7 results on '"Bernard Fraisse"'

1. Stacking Versatility in Alkali-Mixed Honeycomb Layered NaKNi2TeO6

Author

Gwenaëlle Rousse, François Weill, François Fauth, Montse Casas-Cabanas, Jon Serrano-Sevillano, Marie-Liesse Doublet, Romain Berthelot, Bernard Fraisse, Dany Carlier, Danielle Laurencin, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Réseau sur le stockage électrochimique de l'énergie (RS2E), Université de Nantes (UN)-Aix Marseille Université (AMU)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA), CIC ENERGIGUNE - Parque Tecnol Alava, Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB), Université de Bordeaux (UB)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), CELLS ALBA, Barcelona 08290, Spain, Advanced Lithium Energy Storage Systems - ALISTORE-ERI (ALISTORE-ERI), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Ikerbasque - Basque Foundation for Science, Chimie du solide et de l'énergie (CSE), Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), The BL04-MSPD staff of CELLS-ALBA synchrotron is acknowledged for granting beamtime through InHouse quota (proposal 2020014011)., Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Université de Picardie Jules Verne (UPJV)-Institut de Chimie du CNRS (INC)-Aix Marseille Université (AMU)-Université de Pau et des Pays de l'Adour (UPPA)-Université de Nantes (UN)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), and Basque Foundation for Science (Ikerbasque)

Subjects
Diffraction, Chemistry, Sodium, Stacking, Honeycomb (geometry), Oxides, Context (language use), [CHIM.MATE]Chemical Sciences/Material chemistry, 02 engineering and technology, Nuclear magnetic resonance spectroscopy, 010402 general chemistry, 021001 nanoscience & nanotechnology, Alkali metal, 01 natural sciences, 0104 chemical sciences, Inorganic Chemistry, Chemical physics, Cations, Potassium, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Density functional theory, Physical and Theoretical Chemistry, Layers, 0210 nano-technology, Stacking fault
Abstract

International audience; The reaction between P2-type honeycomb layered oxides Na2Ni2TeO6 and K2Ni2TeO6 enables the formation of NaKNi2TeO6. The compound is characterized by X-ray diffraction and 23Na solid-state nuclear magnetic resonance spectroscopy, and the structure is discussed through density functional theory calculations. In addition to the honeycomb Ni/Te cationic ordering, NaKNi2TeO6 exhibits a unique example of alternation of sodium and potassium layers instead of a random alkali-mixed occupancy. Stacking fault simulations underline the impact of the successive position of the Ni/Te honeycomb layers and validate the presence of multiple stacking sequences within the powder material, in proportions that evolve with the synthesis conditions. In a broader context, this work contributes to a better understanding of the alkali-mixed layered compounds.

Published
2021

2. Alkali-Glass Behavior in Honeycomb-Type Layered Li3–xNaxNi2SbO6 Solid Solution

Author

Emmanuelle Suard, Paula Sanz-Camacho, Yohan Biecher, Matthieu Saubanère, Coélio Vallée, Gwenaëlle Rousse, Bernard Fraisse, Dany Carlier, Romain Berthelot, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Réseau sur le stockage électrochimique de l'énergie (RS2E), Université de Picardie Jules Verne (UPJV)-Institut de Chimie du CNRS (INC)-Aix Marseille Université (AMU)-Université de Pau et des Pays de l'Adour (UPPA)-Université de Nantes (UN)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB), Université de Bordeaux (UB)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Laue-Langevin (ILL), ILL, Chimie du solide et de l'énergie (CSE), Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), ANR-10-LABX-0076,STORE-EX,Laboratory of excellency for electrochemical energy storage(2010), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Université de Nantes (UN)-Aix Marseille Université (AMU)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), and Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)

Subjects
Diffraction, Layered oxides, solid-solution, 010405 organic chemistry, Neutron diffraction, Oxide, chemistry.chemical_element, honeycomb ordering, [CHIM.MATE]Chemical Sciences/Material chemistry, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, 010402 general chemistry, Alkali metal, 01 natural sciences, alkali mixed occupancy, 0104 chemical sciences, Inorganic Chemistry, Crystallography, chemistry.chemical_compound, chemistry, Honeycomb, Lithium, Density functional theory, Physical and Theoretical Chemistry, Solid solution
Abstract

International audience; Layered oxide compositions Li3–xNaxNi2SbO6 have been prepared by solid-state synthesis. A complete solid solution is evidenced and characterized by X-ray and neutron diffraction as well as 7Li and 23Na solid-state nuclear magnetic resonance spectroscopy. The transition-metal layer is characterized by the classic honeycomb Ni2+/Sb5+ ordering, whereas a more uncommon randomly mixed occupancy of lithium and sodium is evidenced within the alkali interslab space. In situ X-ray diffraction and density functional theory calculations show that this alkali disordered feature is entropically driven. Fast cooling then appears as a synthesis root to confine bidimensional alkali glass within crystalline layered oxides.

Published
2019

3. Experimental Electron Density Study of Tetrakis-μ-(acetylsalicylate)dicopper(II): a Polymeric Structure with Cu···Cu Short Contacts

Author

Gabriel Merino, Miguel A. Méndez-Rojas, Bernard Fraisse, Aarón Pérez-Benítez, Nour-Eddine Ghermani, and Nouzha Bouhmaida

Subjects
Models, Molecular, Ligand field theory, Diffraction, Electron density, Polymers, chemistry.chemical_element, Ligands, 010402 general chemistry, 01 natural sciences, Inorganic Chemistry, symbols.namesake, Coordination Complexes, Computational chemistry, Physical and Theoretical Chemistry, Aspirin, 010405 organic chemistry, Chemistry, Copper, 0104 chemical sciences, Bond length, Crystallography, symbols, Quantum Theory, Electron configuration, van der Waals force, Multipole expansion
Abstract

The electron density, its topological features, and the electrostatic potential of tetrakis-mu-(acetylsalicylate)dicopper(II), Cu[C(9)H(7)O(4)](2), have been derived from an accurate high-resolution diffraction experiment at 100 K. This complex exhibits a polymeric structure involving one acetyl oxygen atom as a bridge in the solid state. Only van der Waals interactions between the polymeric chains are observed. The copper cation is octahedrally coordinated with five oxygen atoms of the aspirinate ligands and one adjacent Cu with short Cu...Cu contact distances in the range of 2.6054(1) A. The Cu-O bond lengths are equal to 1.96 A except the apical one which is 2.2183(7) A. The multipole refinements were carried out using the Hansen-Coppens model coded in the MOPRO computer program. Starting from the 3d(10)4s(1) copper electron configuration, the electron density analysis and Cu d-orbital populations reveal that the observed configuration is close to being [Ar]3d(9)4s(1). As expected from the ligand field theory, the most depopulated 3d-orbital is the d(x(2)-y(2)) (1.17 e) one with lobes pointing toward the carboxylic oxygen atoms. Conversely, the d(z(2)) is the most populated orbital for a z-axis directed along the Cu...Cu bond. The atomic charges were derived from a kappa-refinement and yielded a metal net charge of +1.20(3) e. Deficits of +0.72(6) and +0.59(7) e are obtained for the acetyl carbon atoms of the aspirinate ligands, those involved in the drug activity of aspirin. Comparisons are made to the results of our previous work on the zinc-aspirinate complex.

Published
2010

4. Topological Features of Both Electron Density and Electrostatic Potential in the Bis(thiosemicarbazide)zinc(II) Dinitrate Complex

Author

Anne Spasojevic de Biré, Goran A. Bogdanović, Nouzha Bouhmaida, Sladjana B. Novaković, Nour-Eddine Ghermani, Bernard Fraisse, Laboratory of Theoretical Physics and Condensed Matter Physics [Vinča Institute], Vinča Institute of Nuclear Sciences, University of Belgrade [Belgrade]-University of Belgrade [Belgrade], Laboratoire Structures, Propriétés et Modélisation des solides (SPMS), Institut de Chimie du CNRS (INC)-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS), Physico-chimie, pharmacotechnie, biopharmacie (PCPB), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Sciences des Matériaux (LSM), Faculté des Sciences Semlalia [Marrakech], Université Cadi Ayyad [Marrakech] (UCA)-Université Cadi Ayyad [Marrakech] (UCA), and CentraleSupélec-Centre National de la Recherche Scientifique (CNRS)

Subjects
Models, Molecular, Hydrogen bonding, Electron density, Static Electricity, chemistry.chemical_element, Electrons, 02 engineering and technology, Zinc, Electron, Crystallography, X-Ray, Ligands, 010402 general chemistry, Kinetic energy, Topology, 01 natural sciences, Thiosemicarbazide, Static electricity, Organometallic Compounds, [CHIM.CRIS]Chemical Sciences/Cristallography, Physical and Theoretical Chemistry, Experimental charge density, Nitrates, Hydrogen bond, 021001 nanoscience & nanotechnology, Multipole refinement, Potential energy, Semicarbazides, 0104 chemical sciences, Models, Chemical, chemistry, Zinc complex, 0210 nano-technology, Valence electron, Topological analysis
Abstract

International audience; The experimental electron density of bis(tiosemicarbazide)zinc(II) dinitrate complex, [Zn(CH5N3S)2](NO3)2, was studied. The Hansen-Coppens multipole model was used to extract the electron density from high resolution X-ray diffraction data collected at 100 K. Careful strategies were designed for the electron density refinements regarding the charge transfer between the anionic and cationic parts of the complex. Particular attention was also paid to the treatment of the electron density of the zinc atom interacting with two thiosemicarbazide ligands in a tetrahedral coordination. Nevertheless, the filled 3d valence shell of Zn was found unperturbed and only the 4s shell was engaged in the metal-ligand interaction. Topological properties of both electron density and electrostatic potential, including kinetic and potential energy densities, and atomic charges were reported in order to quantify a metal-ligand complex with particular Zn-S and Zn-N bonds and hydrogen bonding features. Chemical activities were screened through the molecular surface on which the 3D electrostatic potential function was projected. The experimental results were confronted to those obtained from gas phase quantum calculations and a good agreement was reached between these two approaches. Finally, among other electrostatic potential critical points, the values at the maxima corresponding to the nuclear sites were used as indices of the hydrogen bonding capacity of the thiosemicarbazide ligand.

Published
2007

5. Experimental Charge Density Evidence for the Existence of High Polarizability of the Electron Density of the Free Electron Pairs on the Sulfur Atom of the Thioureido Group, NH−C(S)−NH2, Induced by N−H···S and C−H···S Interactions

Author

Sladjana B. Novaković, Goran A. Bogdanović,† and, Bernard Fraisse, and Anne Spasojevic de Biré

Subjects
Electron density, Stereochemistry, Hydrogen bond, Dimer, chemistry.chemical_element, Charge density, General Chemistry, Crystal structure, Condensed Matter Physics, Sulfur, 3. Good health, Crystal, Crystallography, chemistry.chemical_compound, chemistry, Polarizability, General Materials Science
Abstract

The experimental charge density study of salicylaldehyde thiosemicarbazone (SalTSC) has been performed. The analysis of the crystal packing revealed that the sulfur atom is simultaneously engaged in six hydrogen-bonding interactions, two of the N−H···S and four of the C−H···S type. The strongest hydrogen bond, N2−H2n···S, leads to a centrosymmetric dimer. It has been established that the deformation density of the free electron pairs on the sulfur atom is inhomogeneously distributed within a torus. A relationship found between the deformation of the torus and the space directionality of the surrounding donor groups suggests that the sulfur atom of the thioureido moiety easily adjusts to the environment in order to increase the number of stabilizing contacts. A CSD study of the compounds containing a thioureido fragment, N−C(S)−N, confirmed the experimental results for SalTSC, i.e., about 60% of the 835 analyzed crystal structures form a dimer trough N−H···S interactions, whereas in about 50% of crystal st...

Published
2007

6. Experimental/Theoretical Electrostatic Properties of a Styrylquinoline-Type HIV-1 Integrase Inhibitor and Its Progenitors

Author

B. Courcot, Fatima Zouhiri, Nour-Eddine Ghermani, Jean-Michel Gillet, Didier Desmaële, Bernard Fraisse, Jean d'Angelo, Delphine Firley, Laboratoire Structures, Propriétés et Modélisation des solides (SPMS), Institut de Chimie du CNRS (INC)-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS), Molécules bioactives, conception, isolement et synthèse (MBCIS), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Physico-chimie, pharmacotechnie, biopharmacie (PCPB), and Bioalliance Pharma

Subjects
Models, Molecular, Magnetic Resonance Spectroscopy, Ab initio, BINDING MODE, HIV Integrase, 01 natural sciences, Active center, Molecular dynamics, X-Ray Diffraction, ANTIRETROVIRAL THERAPY, STABLE COMPLEX, Materials Chemistry, chemistry.chemical_classification, Carbon Isotopes, 0303 health sciences, Molecular Structure, biology, ACTIVE-SITE, Surfaces, Coatings and Films, Integrase, ESCHERICHIA-COLI, Quinolines, Crystallization, Oxidation-Reduction, REPLICATION INHIBITORS, VIRAL-DNA, STRUCTURAL BASIS, Electron density, Stereochemistry, Static Electricity, Integrase Inhibitors, 010402 general chemistry, Sensitivity and Specificity, Structure-Activity Relationship, 03 medical and health sciences, Predictive Value of Tests, Ab initio quantum chemistry methods, Physical and Theoretical Chemistry, 030304 developmental biology, IN-VITRO, 0104 chemical sciences, Enzyme Activation, Enzyme, Models, Chemical, chemistry, Docking (molecular), DNA-POLYMERASE-BETA, biology.protein, Quantum Theory, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Abstract

We have established that polyhydroxylated styrylquinolines are potent inhibitors of HIV-1 integrase (IN). Among them, we have identified (E)-8-hydroxy-2-[2-(4,5-dihydroxy-3-methoxyphenyl)-ethenyl]-7-quinoli-necarboxylic acid (1) as a promising lead. Previous molecular dynamics simulations and docking procedures have shown that the inhibitory activity involves one or two metal cations (Mg2+), which are present in the vicinity of the active center of the enzyme. However, such methods are generally based on a force-field approach and still remain not as reliable as ab initio calculations with extended basis sets on the whole system. To go further in this area, the aim of the present study was to evaluate the predictive ability of the electron density and electrostatic properties in the structure-activity relationships of this class of HIV-1 antiviral drugs. The electron properties of the two chemical progenitors of 1 were derived from both high-resolution X-ray diffraction experiments and ab initio calculations. The twinning phenomenon and solvent disorder were observed during the crystal structure determination of 1. Molecule 1 exhibits a planar s-trans conformation, and a zwitterionic form in the crystalline state is obtained. This geometry was used for ab initio calculations, which were performed to characterize the electronic properties of 1. The electron densities, electrostatic potentials, and atomic charges of 1 and its progenitors are here compared and analyzed. The experimental and theoretical deformation density bond peaks are very comparable for the two progenitors. However, the experimental electrostatic potential is strongly affected by the crystal field and cannot straightforwardly be used as a predictive index. The weak difference in the theoretical electron densities between 1 and its progenitors reveals that each component of 1 conserves its intrinsic properties, an assumption reinforced by a C-13 NMR study. This is also shown through an excellent correlation of the atomic charges for the common fragments. The electrostatic potential minima in zwitterionic and nonzwitterionic forms of 1 are discussed in relation with the localization of possible metal chelation sites.

Published
2005

Catalog

Books, media, physical & digital resources
See catalog results