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• A convenient and facile synthesis of carbazate based imines (a and b) were accomplished by refluxing t‑butyl/ethyl carbazate with furaldehyde in ethanol. • The presence of pi...pi and CH...Pi stacking interactions are distinguishing characteristic of crystal packing in both target compounds. • Hirshfeld surface analysis was also applied to discern the intermolecular interactions. • A theoretical foundation for the logical design of new carbazate compounds as substrate inhibitors for Harmone-sensitive lipases is provided by the docking data. A convenient and facile synthesis of tert‑butyl (E)-2-(furan-2-ylmethylene) hydrazine-1-carboxylate (a) and ethyl (E)-2-(furan-2-ylmethylene) hydrazine-1-carboxylate (b) were accomplished by refluxing t‑butyl/ethyl carbazate with a furaldehyde in solvent ethanol. The interactions between and within two synthesised imine compounds were characterised and identified by the utilisation of spectroscopic techniques in conjunction with X-ray crystallography and theoretical computations. Compound a crystallises in orthorhombic crystal system with Pbca space group, while as compound b crystalizes in monoclinic crystal systems with space groups Cc. The presence of CH...π stacking and π...π stacking interactions are distinguishing characteristic of crystal packing in both target compounds. Their solid-state behaviour was also studied using Hirshfeld surfaces. Crystal packing motifs were investigated with the aid of Hirshfeld surface fingerprint plots. Furthermore, investigations related to calculations of the molecular electrostatic potential and frontier molecular orbital (highest occupied-lowest unoccupied) were carried out for the optimised structure. Finally, Hormone-sensitive lipase (HSL) (PDB-ID 6KEU) protein was used to conduct molecular docking investigations of compound a and b. [Display omitted] [ABSTRACT FROM AUTHOR]

• High yield synthesis of tert -butyl (4-ethynylphenyl)carbamate. • Complete characterization by NMR, FTIR, HRMS and UV–vis. • Unequivocal assignment of 1H and 13C NMR by 2D-NMR, HMQC and HMBC. • Single crystal x-ray shown an orthorhombic crystal system P2 1 2 1 2 1. • The Grimme, Wiberg and Hirshfeld surface tools were applied. Structure and conformation of tert -butyl(4-ethynylphenyl)carbamate, the compound combining carbamate and alkyne parts within the molecule, were studied using single X-ray diffraction analysis, NMR, FTIR and UV–vis spectroscopies. For unambiguous assignment of the signals 1H and 13C-APT-NMR, HMQC and HMBC-NMR experiments were realized. The compound crystallized in orthorhombic crystal system, displaying N H O hydrogen bonds and C H-π interactions. The X-ray structure has been recreated by means of theoretical calculations in order to assess the proposed arrangement and discuss the source of the intra and intermolecular relationships. The use of Grimme, Wiberg and Hirshfeld surface tools were applied to have a good confirmation of the presence and importance of hydrogen bonds. [Display omitted] [ABSTRACT FROM AUTHOR]

• Single crystal XRD of PZ-PSBA crystalline salt was studied. • The Hirshfeld surface 3D visualisation was used to analyse the intermolecular interactions of PZ-PSBA. • Differential scanning calorimetry and thermogravimetric analysis (TGA-DSC) were used to investigate the thermal properties and decomposition behaviour of the crystalline salt. • DFT calculations predicted the chemical properties and reactivity of PZ-PSBA. • Antibacterial inhibitory capabilities and promising activity of PZ-PSBA against the human cervical cancer cell line was exhibited. In this investigation, the target crystalline salt was synthesized by combining 4-phenyl sulfanyl butanoic acid (PSBA) and piperazine (PZ). The process encompassed experimental methodologies, such as Powder X-ray Diffraction (PXRD),Single Crystal X-ray Diffraction (SCXRD), Nuclear Magnetic Resonance (NMR), Infrared Spectroscopy (IR),Thermogravimetric Analysis and Differential Scanning Colorimetry (TGA-DSC), as well as theoretical analyses of the synthesized compound.The crystalline salt was successfully synthesized via the solvent evaporation method at room temperature.PZ-PSBA has an orthorhombic crystal system with space group Pbca and unit cell parameters a = 7.4357(10)Å, b = 9.4853(12)Å, c = 34.299(5), and α=β=γ=90°. We employed the B3LYP functional with 6–311++ G (d, p) as a basis set to geometrically optimize the molecular structure using Density Functional Theory (DFT).The synthesized material inhibits the human colon cancer cell line HT-29, the human lung adenocarcinoma cell line A549, and the human gastric cancer cell line MKN45, with substantial biological effects that have been demonstrated to be effective. According to in vitro and in sillico anticancer studies, PZ-PSBA has better activity against the human cervical cancer cell line (HeLa) and in bioinformatics analysis. PZ-PSBA suppressed pathogenic strains better than its parent chemical and can thus be suggested for the treatment of bacterial infections. [Display omitted] [ABSTRACT FROM AUTHOR]

• A convenient and facile synthesis of 4-bromo aniline based imines (b-d) is accomplished by refluxing 4-bromo aniline with differently substituted aromatic aldehydes in ethanol. • The presence of halogen bonding, Pi...Pi and CH...Pi stacking interactions are distinguishing characteristic of crystal packing in all target compounds. • Hirshfeld surface analysis was also applied to discern the intermolecular interactions. • A theoretical foundation for the logical design of target compounds as possible antifungal agents is provided by the docking data. A convenient and facile synthesis of (E)-N-(4-bromophenyl)-1-phenylmethanimine (b), (E)-N-(4-bromophenyl)-1-(2,4-dinitrophenyl) methanimine (c) and (E)-4-(((4-bromophenyl)imino) methyl)-2-methoxyphenol (d) was accomplished by refluxing 4-bromo aniline(a) with an appropriate aldehyde in solvent methanol. X-ray crystallography, theoretical computations, and spectroscopic techniques were utilized to describe and detect interactions between and among various groups of synthesized imines (b-d). Compound b-d crystallize in monoclinic crystal systems with space groups Pnma, P21, P21/c, and P21/c, respectively, whereas compound a crystallize in orthorhombic crystal systems. To identify the intermolecular interactions, Hirshfeld surface analysis was also used, emphasizing the importance of hydrogen bonding, van der Waals forces, and the impact of substituents. Hirshfeld surface fingerprint plots were used to study crystal packing motifs. Energy frameworks examined the electrostatic energy input that stabilizes solid state structures. Additionally, studies pertaining to the optimization of the structure, frontier molecular orbital (highest occupied–lowest unoccupied) and molecular electrostatic potential calculations were conducted. Lastly, using the membrane protein of the naturally occurring fungus Candida albicans SC5314, molecular docking investigations of compounds a–d were conducted (PDB-ID 7RJE) [ABSTRACT FROM AUTHOR]

• This study employs experimental and computational methods to comprehensively analyze N '-benzylbenzohydrazide (NBBH). • Single crystal X-ray diffraction unveiled the three-dimensional structure and non-covalent interactions, forming the basis for extensive molecular frameworks. • Density functional theory studies, explored the NBBH's electronic structure, and charge transfer properties. • Discussions on reorganization energy provide crucial insights into the stability and conductivity of NBBH. This study presents a comprehensive structural analysis of N'-benzylbenzohydrazide (NBBH) using experimental and computational techniques, shedding light on its non-covalent interactions and charge transfer dynamics. Single crystal X-ray diffraction studies confirm the three-dimensional molecular structure with high precision, revealing an orthorhombic crystal system and non-planarity of the NBBH molecule. Supramolecular interactions, including hydrogen bonds and short intermolecular interactions, are investigated, forming the basis for the assembly of molecular entities into extensive frameworks. Hirshfeld surface analysis provides insights into the intermolecular interactions in the crystal system, with the visualization of hydrogen bonds and short contacts. Energy framework analysis further explores pairwise interaction energies, emphasizing the role of dispersive forces in stabilizing the crystal lattice. Density functional theory studies, including molecular orbital analysis and global chemical reactivity descriptors, offer a deeper understanding of the electronic structure, redox potential, and charge transfer properties of NBBH. Natural bond orbital analysis reveals the charge transfer mechanism within the 1D Hydrogen-Bonded Organic chain, highlighting hyperconjugative interactions contributing to the stabilization of the molecule. Non-covalent interaction analysis using the Reduced Density Gradient method visualizes intra and intermolecular interactions, providing valuable insights into the formation and stability of the 1D network chain in the crystal structure of NBBH. Reorganization energy is discussed in the context of electron and hole transfer processes, emphasizing its importance in understanding the charge transfer dynamics within the molecular framework. The observed inverse relationship between reorganization energy and charge mobility contributes a key insight into the stability and conductivity of the material. The electron charge density distribution analysis, provides a detailed spatial distribution of electrons within the NBBH molecule. The findings have implications for understanding the molecular properties and potential applications of NBBH in various fields. [Display omitted] [ABSTRACT FROM AUTHOR]

• This manuscript highlights the effect of different ortho/para functionalities on the behavior of 6 novel tertiary‑butyl carbazate based imine derivatives in the solid-state. • Dominant structure-directing motifs are C H...Pi and pairwise O···H interactions. • Hirshfeld surface analysis was also applied to discern the intermolecular interactions, highlighting the significance of hydrogen bonding, van der Waals forces, and the influence of specific substituents. • Using the quantum theory of atoms in molecules and non-covalent interaction methods, hydrogen bonds and other weak interactions were examined. A convenient and facile synthesis of (E)-Tert‑butyl 2-(4-methoxybenzylidine) hydrazine carboxylate(a), (E)-Tert‑butyl‑2-benzylidene hydrazine carboxylate(b), (E)-Tert‑butyl‑2-(2-nitrobenzylidene) hydrazine carboxylate(c), (E)-Tert‑butyl‑2-(2-bromobenzylidene) hydrazine carboxylate(d), (E)‑tert‑butyl 2-(4-chorobenzylidene) hydrazine carboxylate(e) and (E)-Tert‑butyl‑2-(4-nitrobenzylidene) hydrazine carboxylate(f) were accomplished by refluxing t‑butyl carbazate with an appropriate aldehyde in ethanol. In-depth spectroscopic methods combined with X-ray crystallography and theoretical calculations were used to characterize and identify interactions between and within different groups of t‑butyl carbazate based imines(a-e). Compound a, b and e crystallizes in orthorhombic crystal system with Pca21space group, while as compound c, d and f crystallizes in monoclinic crystal system with P21/c space group. For compounds a-f the dominant structure-directing motif is a pairwise O···H interaction between carbonyl oxygens with hydrazine hydrogen and aromatic hydrogens in the form of NH...O = C and CH...O = C. In addition to this, Pi stacking interactions along with CH...Pi interactions and other short contacts are the defining aspect of crystal packing. Their solid-state behavior was also studied using Hirshfeld surfaces. Hirshfeld surface analysis was also applied to discern the intermolecular interactions, highlighting the significance of hydrogen bonding, van der Waals forces, and the influence of specific substituents. Crystal packing motifs were investigated with the aid of Hirshfeld surface fingerprint plots. Using the quantum theory of atoms in molecules and non-covalent interaction methods, hydrogen bonds and other weak interactions were examined. The key factor forming the hydrogen-bond system is the ability of hydrazine and carboxylate groups to donate and take protons, which ultimately leads to the establishment of interaction networks. [Display omitted] [ABSTRACT FROM AUTHOR]

• Cost-effective extraction of bioactive Cathanranthus roseus. • Cathanranthus roseus and urea doped potassium hydrogen phthalate single crystal (KUC) grown by a slow evaporation. • KUC crystals were suitable materials for NLO applications and also efficient materials for anticancer activity. Here we report, KHP is a highly versatile inorganic non-linear optical material with a wide range of applications. We describe the growth of Urea doped KHP (potassium hydrogen phthalate) (KUC) by slow evaporation mediated with Cathanranthus roseus extract. The structural, thermal, optical and nonlinear optical properties of the grown crystals were studied using various characterization techniques. It is evident from SXRD analysis that grown crystals crystallise in an orthorhombic crystal system. The FTIR spectrum clearly shows functional groups in the sample and confirms that there are minimal structural distortions due to extracting doping. UV–Visible Spectroscopy examined KUC's optical characteristics. The structural, spectral, and electrical characteristics of the grown crystals were investigated using SEM, Photo luminance, LDT, and dielectric studies. The TG/DTA analysis explained the crystal's good thermal stability. EDAX was used to determine the results of elemental analysis of KUC. Though the crystal has been utilised in several medical applications, the current investigation reveals that the grown crystal possesses anticancer activity and is ideal against breast cancer (MCF-7 cell line). [ABSTRACT FROM AUTHOR]

The 1, 3, 5 - triphenylbenzene (TPB) single crystal has been grown by slow evaporation solution growth method. The lattice parameters of the grown crystal were confirmed using single crystal X-ray diffraction measurement. It shows that TPB single crystal belongs to the orthorhombic system. UV–Vis–NIR analysis reveals that grown crystal has good optical transmittance in the entire visible region. The melting and decomposition points of the grown crystal are 178 °C and 340 °C, respectively. The crystals were subjected to FT-IR and Raman analysis to confirm the various functional groups. Intermolecular interactions of the TPB crystal have been executed through Hirshfeld surface analysis. It is found that H⋯H interactions are the higher interactions (56.9%) in the total Hirshfeld surface of the molecule. Quantum chemical calculations such as optimization of the molecule structure, HOMO-LUMO, natural bond orbital analysis (NBO), Mulliken atomic charge and molecular electrostatic potential were performed using Gaussian 09W software with B3LYP function. The calculated HOMO and LUMO energy values are −6.16 eV and −1.35 eV. The molecule orbital contributions were determined using the total density of states (TDOS). Image 1 • Geometrical parameters are compared with the experimental values. • UV–Vis analysis and thermal stability of the TPB crystal was studied. • Intermolecular interactions are investigated using Hirshfeld surfaces analysis. • First order hyperpolarizability, NBO and MEP were calculated theoretically. [ABSTRACT FROM AUTHOR]

Abstract Synthesis of a series of 3,6-disubstituted-bis-1,2,4-triazolo-[4,3- b ][3′,4′- f ]pyridazines (4) was accomplished by the oxidative intramolecular cyclization of 6-arylidenehydrazino-3-aryl-1,2,4-triazolo[4,3- b ]pyridazine (3) using iodobenzene diacetate (IBD), as a green oxidant, in dichloromethane at room temperature. The compounds 3 and 4 were characterized by IR, NMR (1H and13C), mass spectral data and elemental analyses. X-ray crystal analysis of sterically strained 3,6-di-(2′-fluorophenyl)-bis-1,2,4-triazolo-[4,3- b ][3′,4′- f ]pyridazine 4f and 3,6-di-(4′-fluorophenyl)-bis-1,2,4-triazolo-[4,3- b ][3′,4′- f ]pyridazine 4g indicated that pyridazine ring has twisted conformation leading to nonplanar tricyclic core. Both compounds crystallized in orthorhombic P 2 1 2 1 2 1 space group, containing one single molecule per asymmetric unit. The studies reveal that the compound 4f is associated with weak, centrosymmetric F⋯F interactions (distance of 2.882(3) Å), with cis geometry, between adjacent molecules which are responsible for the formation of chains along a axis. Additionally, compounds 4 were screened for their cytotoxic activity against the human cervical carcinoma (HeLa) cell line using MTT assay, however, with not much significant activity. Graphical abstract Image 1 Highlights • A series of new bistriazolopyridazines 4 has been synthesized and structurally characterized. • X-ray single crystal structures of 4f and 4g were determined. • Crystal studies show twisted conformation of tricyclic bistriazolopyridazine ring due to presence of two aryl groups. • 4f and 4g crystallized as orthorhombic crystal system, space group P 2 1 2 1 2 1 , having one single molecule per asymmetric unit. • Chains Formation in 4f along a axis due to weak, centrosymmetric F⋯F interactions between adjacent molecules [ABSTRACT FROM AUTHOR]

Abstract As part of our interest in organic-inorganic metallate complexes, we had prepared a novel non-centrosymmetric chlorobismuthate (III) compound with the chemical formula (C 6 H 7 NCl) 3 [BiCl 6 ]·H 2 O, by slow evaporation method at room temperature. It was characterized by single crystal X-ray diffraction (SCXRD), X-ray powder diffraction (PXRD), spectroscopic measurements, thermal study, Hirshfeld surface analysis, DFT investigation, and antimicrobial activity. A preliminary SCXRD structural analysis revealed that the compound crystallizes in the Orthorhombic system (P 2 1 2 1 2 1 space group) with the following unit cell parameters a = 7.3432 (1) Å, b = 13.8257 (2) Å and c = 28.2140 (5) Å with Z = 4 and V = 2864.42 (8) Å3. The examination of the structure shows that its atomic arrangement can be described as inorganic [BiCl 6 ]3- units isolated from each other by the organic cations and the co-crystallized water molecules. The cohesion between these entities is performed via the N H⋯Cl, N H⋯O, C H⋯O, C H⋯Cl, and O H⋯Cl hydrogen bonding interactions between the 4-dichloroanilinium cations, the [BiCl 6 ]3- anions and water molecules forming a 3D network. The Hirshfeld surface calculation was conducted to investigate: intermolecular interactions, associated 2D fingerprint plots, and enrichment ratio, indicating the relative contribution of these interactions in the crystal structure quantitatively. Thermal analysis reveals the decomposition of the compound at 180 °C. The quantum mechanical calculations such as geometry optimization, vibrational frequencies, simulated UV–Visible spectrum, FMOs analysis were made together with the experimental studies. Furthermore, the new synthesized compound was screened for its antibacterial activity. Results revealed that it has the most effective activity against all the tested bacteria compared to the amine alone and to the BiOCl. Graphical abstract Image 1054 Highlights • New non-centrosymmetric compound (C 6 H 7 NCl) 3 [BiCl 6 ]·H 2 O was synthesized. • The material was examined by single and powder X-ray diffraction, IR, UV, fluorescence, TG-DSC and antibacterial activity. • DFT of vibrational frequencies, UV–Visible spectrum and HOMO-LUMO analysis were studied. [ABSTRACT FROM AUTHOR]

Abstract The reaction of the lacunary polyoxotungstate [ B - α -BiW 9 O 33 ]9− with Cu(Ac) 2 ·H 2 O in the presence of diethylenetriamine under hydrothermal conditions generating a new 2-D layer-like organic-inorganic hybrid tungstobismuthate [Cu(dien)(H 2 O)] 2 [Cu 2 (dien) 2 ] 2 H 2 [Bi 2 W 20 O 70 ]·15H 2 O (1) (dien = diethylenetriamine). 1 has been carefully characterized by IR spectroscopy, elemental analysis, thermogravimetric analysis (TGA), X-ray single-crystal diffraction. 1 crystallizes in the orthorhombic Pbca space group with a = 21.077(2) Å, b = 21.788(2) Å, c = 22.821(2) Å, V = 10480.1(17) Å3, Z = 4, GOOF = 1.043, R 1 = 0.0454, wR 2 = 0.0710. Structural analyses show that 1 exhibits an organic-inorganic hybrid 2-D layer-like architecture constructed by [Bi 2 W 20 O 70 ]14− polyanions by means of the [Cu 2 (dien) 2 ]4+ bridges. Notably, the dien ligand presents two kinds of coordination modes in 1 , which has been rarely observed in previously reported polyoxometalates. The magnetic study of 1 demonstrates the existence of ferromagnetic coupling interactions between Cu2+ ions in dimeric [Cu 2 (dien) 2 ]4+ groups. Graphical abstract A new 2-D layer-like organic-inorganic hybrid tungstobismuthate constructed by [Bi 2 W 20 O 70 ]14− units and [Cu 2 (dien) 2 ]4+ cations has been synthesized and characterized. Image 1 Highlights • Organic-inorganic hybrid POM was synthesized and characterized. • We have analyzed the crystal structure of POM by IR, TGA and XRD. • This structure displays a grid-like 2-D (4,4)-network topology. • 2-D framework built by [Bi 2 W 20 O 70 ]14− polyanions and [Cu 2 (dien) 2 ]4+ bridges. • Evident ferromagnetic interactions resided in dimeric [Cu 2 (dien) 2 ]4+ groups. [ABSTRACT FROM AUTHOR]

Abstract Combined experimental (X-ray, IR and Raman) and theoretical (periodic DFT/PAW-PW91) studies have been performed for thorough understanding of the structure, hydrogen bonding and vibrational properties for three alkylenediammonium hexachlorostannates with the general formula: [NH 3 (CH 2) n NH 3 ]SnCl 6 (n = 3, 4, 5). X-ray diffraction analysis indicated two structural systems: orthorhombic when n is odd (n = 3, 5), with space group Pnma (Z = 4) for [NH 3 (CH 2) 3 NH 3 ]SnCl 6 and Pbca (Z = 8) for [NH 3 (CH 2) 5 NH 3 ]SnCl 6 and monoclinic when n is even with space group C 2/ m (Z = 2) for [NH 3 (CH 2) 4 NH 3 ]SnCl 6. The V/Z ratio variation (cell volume/number of motif per cell) as a function of the CH 2 groups' number (n = 2–5) in H 3 N(CH 2) n NH 3 SnCl 6 compounds were discussed. Periodic DFT modeling was applied to specify: 1) the (C)C(-C) atom (observed experimentally in two general positions with an occupation of 50%), and 2) the hydrogen atoms in [NH 3 (CH 2) 3 NH 3 ]SnCl 6 and [NH 3 (CH 2) 4 NH 3 ]SnCl 6. The measured Infrared and Raman spectra of all the three compounds were interpreted by vibrational frequency calculations of solid state models and factor-group analysis. The C N bond lengths as well as the υ(CN) and υ 1 (υ s Sn-Cl) stretching modes were used for estimation of the relative hydrogen bonding strength in the studied series of alkylenediammonium hexachlorostannate. The strongest hydrogen bonding and packing effect were predicted for [NH 3 (CH 2) 3 NH 3 ]SnCl 6 and they become weaker with increase of the CH 2 group number (n). Graphical abstract Image 1 Highlights • NH 3 (CH 2) n NH 3 SnCl 6 (n = 4,5) crystal structures were determined. • Comparative structural and vibrational analysis of three complexes was made. • Periodic DFT/PW91 modeling and vibrational calculations support experiment. • NH⋯Cl bonding strength is estimated by R(C N) distance and υ(C N) mode. • Weaker hydrogen bonding with increase of CH 2 group number (n) in cations. [ABSTRACT FROM AUTHOR]

• A novel Di Imidazolium Oxalate Monohydrate (DIOM) crystal was obtained by slow evaporation technique. • DIOM crystal belongs to the orthorhombic crystal system with space group Pnna. • The refractive index of the grown crystal is thus found to be 1.439. • The material was found to belong to the soft material category. • The material has a lower cut off wavelength of 269 nm and no absorption in the visible region. A novel organic crystal, Di Imidazolium Oxalate Monohydrate (DIOM) has been grown by slow evaporation method using water solvent. The synthesized crystal's packing, molecular geometry, and crystalline structure were studied by single crystal X-ray diffraction analysis. The grown crystal crystallises in the Pnna space group of the Orthorhombic crystal system. Using powder XRD analysis, the (h k l) planes were identified. The molecular structure is further confirmed by FTIR, 1H and 13C NMR analysis. Hardness measurement was carried out with the increment in the loads from 10 to 50 g to understand the hardness nature of the grown crystal and the results suggested that the material belongs to the soft category. The hardness parameters such as yield strength, stiffness constant for the different loads were calculated, and the results indicate that the hardness parameters increase with the load. The crystal possesses a direct and an indirect band gap of 4.18 and 3.75 eV respectively with a lower cut-off wavelength of 269 nm. The UV–vis-NIR spectrum shows a low absorption in the visible region. The crystal possesses a refractive index of 1.4397. The crystal was found to be stable up to 90 °C and the melting point was found to be 191 °C using the capillary tube method. [ABSTRACT FROM AUTHOR]

Abstract C 6 H 5 Se Na+(generated in situ by NaBH 4 reduction of (C 6 H 5 Se) 2) on reaction with 1-(3-chlorophenyl)-4-(3-chloropropyl) piperazinium chloride under N 2 atmosphere results in [1-(3-chlorophenyl)-4-(3-phenylseleno propyl) piperazinium chloride] (LH+Cl−) as cream colour solid. Its anion exchange product having the formula [LH+(NO 3)-] (1) have been prepared with retention of piperazinium salt character. (LH+Cl−) and its compound 1 are characterized on the basis of physico-chemical and spectral (FT-IR, 1H, 13C, DEPT 135° and 77Se NMR) studies. LH+Cl− crystallizes in the monoclinic system with P 2 1 / c space group. [LH+(NO 3)-] (1) however crystallizes in an orthorhombic system with space group Pbca at 100 and 120 K respectively. Using DFT-based optimization of structures, bond length, bond angle, HOMO-LUMO energy gaps and molecular electrostatic potential maps (MEP) of LH+Cl− and LH+(NO 3)- were theoretically calculated at the B3LYP/6-311G (d, p) level of theory. Experimentally obtained results showed a good correlation with those of the theoretical ones. All the three compounds were screened for their cytotoxic potential using sulphorhodamine B (SRB) cytotoxicity assay against leukemia (THP-1), colon (HCT-116), prostate (PC-3) and human lung (A-549) cancer cell lines. Among the synthesized products, compound LH+(NO 3)- was the most active. Graphical abstract Image 1 Highlights • A novel phenyl seleno piperazinium chloride salt was synthesized and characterized. • Its anion exchange reaction were observed with group 12 metal nitrates. • Theoretical study was carried out using DFT/B3LYP/6-311G (d,p) level of theory. • Both compounds displayed different cytotoxic potential, leukemia cell being most sensitive towards the compounds [ABSTRACT FROM AUTHOR]

Abstract Khademite and rostite are orthorhombic minerals Al(SO) 4 F·5H 2 O and Al(SO) 4 OH·5H 2 O, respectively. Libušín is a type locality of rostite but recent studies have only confirmed the presence of khademite. New electron microprobe analyses of this mineral from Libušín revealed a fluorine concentration of 8.12–8.18 wt%, which is the highest ever found for khademite. The empirical formula is: Al 1,01–1.03 (SO 4) 0.98–0.99 (F 0.90–1.00 OH 0.00–0.10)·5H 2 O, and lattice parameters for Pcab symmetry are a = 11.182(3), b = 13.051(4), c = 10.889(5) Å, V = 1589.0(7) Å3. The intense Raman lines are 990 cm−1 (ν 1); 1081 and 1131 cm−1 (ν 3); 420 and 504 cm−1 (ν 2); 589 and 632 cm−1 (ν 4). Therefore, rostite has not been proven in Libušín and its existence at other localities is not credibly documented. The presented data of fluorine khademite are of high importance for geochemical studies and precise discrimination of structurally very similar sulfates. This information can be also used for better understanding of planetary surface and subsurface processes. Graphical abstract Image Highlights • Highly fluorinated khademite from Libušín. • Khademite analyzed by EMPA, PXRD, RAMAN. • Existence of rostite questionable. • Safe identification khademite in sulphate mixtures. [ABSTRACT FROM AUTHOR]

The structures of 1,3-bis(3-hydroxymethylpyridinium)propane dibromide ( 1 ), 1,3-bis(3-hydroxymethylpyridinium)propane tetrabromozincate ( 2 ) and 1,3-bis(3-hydroxymethylpyridinium)propane tetrabromocuprate ( 3 ) have been studied by X-ray diffraction, DFT, FTIR, NMR and UV–vis methods. The crystal structures of three analogous compounds are significantly different: 1 is orthorhombic, space group Fdd 2, Z = 8, 2 is triclinic, space group P 1 ¯ , Z = 2 and 3 is monoclinic, space group C 2 /c , Z = 8. The bispyridinium dication in 1 lies on the special position on the 2-fold axis. Each 3-hydroxymethyl group forms an OH⋯Br hydrogen bond, and the dications combine into three-dimensional networks through numerous CH⋯Br bonds. The IR spectra of the dibromide of 1,3-bis(3-hydroxymethylpyridinium)propane ( 1 ) and its tetrabromometallates ( 2 and 3 ) were compared and their interpretation was confirmed by calculated spectra. UV–vis spectra for tetrabromocuprate salt ( 3 ) showed significant differences between solid-phase and water solution. [ABSTRACT FROM AUTHOR]

The single crystals of organic salt benzotriazolium m -nitrophthalate monohydrate were grown by slow evaporation technique. It crystallizes in orthorhombic system with space group Pbca . The molecular interactions of the compound have been pictured using Hirshfeld surfaces and fingerprints plots and the results were compared with BZD + · m NPA − . The functional groups were identified by FTIR and FT-Raman spectra. The proton transfer from acid to base was identified from the 1 H and 13 C NMR spectra. The absorption and emission spectrum of BTA + · m NPA − ·H 2 O was recorded in aqueous solution and different solvents, respectively The HOMO and LUMO energy gap of benzotriazole and BTA + · m NPA − ·H 2 O were calculated using density functional theory (DFT). The thermal stability and melting point of hydrated salt was analysed and compared by TG-DTG/DSC study. The anti-oxidant activity of the title compound was evaluated by DPPH and ABTS + Radical scavenging assay. The anti-microbial and anti-cancer activity showed a potential impact in the crystal. [ABSTRACT FROM AUTHOR]

Syntheses and crystal structures of two polymorphs of the complex [Co(II)(L)], where H 2 L = 2,2’-[ cis -1,2-diaminocyclohexanediylbis (nitrilo-methylidyne)]bis (5-dimethyl-amino]phenol, have been studied. The two polymorphs concomitantly crystallized by vapour diffusion of solvent. The first polymorph (I) crystallized as a racemate in the centrosymmetric tetragonal I 4 1 / a space group. The second polymorph (II) crystallized in the chiral orthorhombic space group P 2 1 2 1 2 1 . The chiral conformers of symmetrical cis -1,2-disubstituted cyclohexane molecules cannot be resolved in the liquid or gas phases, due to the rapid ring inversion. In the present study, the two chiral conformers are present in crystals of polymorph I, whereas, only one chiral conformer is present in crystals of polymorph II. Crystal structure analysis indicated that the formation of two different polymorphs of [Co(II)(L)] complex can be rationalized based on C H⋯Co anagostic interactions. Density Functional Theory (DFT) calculations indicated that C H⋯Co interactions are due to HOMO-LUMO interactions. [ABSTRACT FROM AUTHOR]

Organic compound (4-hydroxypiperidin-1-yl)(4-methylphenyl) methanone[HPMP] with molecular formula C 13 H 17 N O 2 was synthesized using Scholten-Boumann condensation reaction method. The single crystals were grown using slow evaporation solution growth technique. Single crystal XRD study shows that the compound crystallizes in the orthorhombic system with a space group Pca 2 1 . 1 H and 13 C NMR spectra were recorded to identify the various types of protons and carbons present in the compound and confirm the chemical structure. The Various functional groups present in the compound were identified using recorded FT-IR spectrum. The UV–Visible spectrum study reveals that the crystal is transparent in the entire visible region and the absorption is observed at 236 nm. The PL spectrum shows the emission takes place at 432 nm. The thermal study reveals that the thermal stability of the crystal is good. The Kurtz powder second harmonic generation (SHG) test shows that the HPMP is NLO active and its SHG efficiency is 1.86 times that of KDP. The micro hardness test was carried out and the work hardening coefficient value (n) of the crystal was found to be 2.20. This indicates that the crystal is hard and is suitable for device application. [ABSTRACT FROM AUTHOR]

• The elucidation of the crystal structure of compound 4a has been achieved, revealing that the crystals exhibit orthorhombic symmetry, and are classified within the p 2 1 2 1 2 1 space group. • Molecular docking study was carried out to give insights into the interactions of six derivativeswith the binding sites ofglutamate carboxypeptidase II (GCP2). • The drug-likeness property of the substance was evaluated via pharmacokinetic analysis. • Electronic structure calculations based on density functional theory (DFT) have been conducted at the B3LYP/6–31 G (d, p) level of theory. Because of their superior anticancer activity, pharmacokinetic capabilities, their chemical and enzymatic stability many compounds containing N -acylsulfonamide have been used as enzymatic inhibitors. In the present study, a series of novel carboxylsulfamides containing N -acylsulfonamide moiety were synthesized and screened for anticancer activity. The structure of carboxylsulfamide has been determined by X-ray diffraction. It is crystallized in the orthorhombic crystal system with P 2 1 2 1 2 1 space group. The crystal packing for Boc-sulfonamidecan be described as alternating layers parallel to (011) plane. Density functional theory (DFT) was used to calculate the thermodynamic and physicochemical properties. Molecular docking was conducted against glutamate carboxypeptidase II (GCP2) and revealed binding affinities. Then, a 50 ns molecular dynamic simulation was performed to confirm the behavior of the complex structure formed by cancer protein under in silico physiological conditions to examine its stability over time, which revealed a stable conformation and binding pattern in a stimulating environment of carboxylsulfamide derivatives. [Display omitted] [ABSTRACT FROM AUTHOR]

• A large transmission P4AB single crystals were successfully grown by slow evaporation technique. • The grown crystal has an orthorhombic system with centrosymmetric space group P21/c. • P4AB single crystals optical cut-off wavelength around 327 nm. • B3LYP/6–311++G (d,p) level of basis set was used to perform the quantum chemical calculation. • The P4AB single crystal is a potential material for optical limiting applications. Piperazinediium bis (4-aminobenzoate) dihydrate (P4AB) single crystal was grown successfully through slow evaporation. Several characterizations of the P4AB crystal were performed to understand its optical, dielectric, thermal, NLO, and structural properties. The structural information of the P4AB crystal was evaluated using single crystal x-ray diffraction (SXRD); P4AB material is an orthorhombic system with a centrosymmetric space group P2 1 /c. The UV–vis–NIR study showed that the P4AB crystal had a large transmission window and exhibited a near-UV cut-off wavelength of 327 nm. The functional groups and their respective band assignments were revealed using Fourier transform infrared (FTIR) analysis. Thermal stability was ascertained through thermogravimetric and differential thermal analysis (TG-DTA). The ions of the incorporated acid compound significantly improved the dielectric, mechanical, and optical properties; they also improved the activation energy and conductivity of the P4AB crystal. In addition, they improved the energy band gap, optical transmittance, and second and third-order nonlinear optical efficiency. The open aperture z-scan technique was employed to investigate the sample's NLO absorption at 532 nm. Quantum chemical calculations were performed with B3LYP/6–311++G (d,p) level of basis set. The optimized geometry, HOMO-LUMO values, and first-order hyperpolarizability were assessed. [ABSTRACT FROM AUTHOR]

• 4-[[(4-Chlorophenyl)imino]methyl]-phenol have orthorhombic crystal system. • NBO analysis shows the intramolecular interactions. • HOMO–LUMO clearly states the charge transfer interactions. • Hirshfeld surface analysis shows intermolecular interactions. • Anti-diabetic study suggests the compound to enhance the medical application. The organic 4-[[(4-chlorophenyl)imino]methyl]phenol single crystals were grown by slow evaporation growth technique. Single crystal X-ray diffraction (XRD) studies reveal that the grown crystal belongs to an orthorhombic crystal system with centrosymmetric space group Pbcn. The molecular geometric parameters and the vibrational frequencies of the grown crystal were calculated with the aid of density functional theory (DFT). The detailed interpretation of FTIR and FT-Raman spectra was carried out with the help of vibrational energy distribution analysis (VEDA 4.0) and the wavenumbers were scaled by the wavenumber linear scaling (WLS) method. The UV–Vis spectrum was recorded in the range of 200–800 nm. The intramolecular electronic transitions and their stabilization energy were carried out using NBO analysis. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and their energy gap values were calculated by the computational analysis of the molecule using the DFT approach. Hirshfeld surface analysis was carried out to identify the intermolecular interactions visibly. The thermogravimetric (TG) and differential thermal analyses (DTA) techniques were used to determine the thermal properties of the grown crystal. The kinetic and thermodynamic parameters were calculated using the Coats-Redfern and Broido methods. The electron localization descriptors, such as the Electron Localization Function (ELF) and the Localized Orbital Locator (LOL), are calculated. Reduced Density Gradient (RDG) analysis was used to identify the non-covalent interactions. A molecular docking study was performed using six protein receptors. The antidiabetic activities were analyzed. [Display omitted] [ABSTRACT FROM AUTHOR]

• Synthesis and characterization of metal–organic framework (MOF)-Based Janus chemical micro motors. • Self-propel at 26 and 25 µms−1 in 5% and 12% of H 2 O 2 by ionic diffusiophoresis. • Crystallized in monoclinic crystal system with C 2 space group. • Insertion of ni in lattice of co accelerates the speed from 0.08 µms−1 to 26µms−1 leads to a force of 7.29 fN and a power of 4.9 × 10−9 fW, which resembles bio molecular motors. We report the synthesis and characterization of Metal–Organic Framework (MOF)-Based Janus chemical Micro motors that self-propel at 26 and 25 µms−1 in 5% and 12% of H 2 O 2 , respectively, via ionic diffusiophoresis. The synthesis of this MOF was achieved by solvothermal method. The TG -DT analysis study on (Co 1-x Ni x) 3 (BTC) 2 ·12H 2 O (0 ≤ x ≤ 0.5) micro motors, showed that water ligands can be easily removed. The Co 3 (BTC) 2 ·12H 2 O crystallized in orthorhombic crystal system with P mmm space group and (Co 0.8 Ni 0.2) 3 (BTC) 2 ·12H 2 O, (Co 1.5 Ni 1.5) 3 (BTC) 2 ·12H 2 O crystallized in monoclinic crystal system with C 2 space group. The lattice constants, dislocation density and micro strain of the micro motors were calculated and the structure is discussed in detail using crystal viewer. The morphology of (Co 1-x Ni x) 3 (BTC) 2 ·12H 2 O (0 ≤ x ≤ 0.5) micro motors were scrutinized using the field emission scanning electron microscopy (FE-SEM). Energy dispersion X-ray (EDX) analysis was employed for the elemental analysis and chemical characterization. The vibrational characterization was studied by utilizing Fourier Transform Infrared Spectroscopy (FT-IR) and Raman spectroscopy. The asymmetric and symmetric stretching vibrations of 1,3,5 trisubstituted aromatic ring appeared as three bands at 1368, 1428 and 1219 cm−1. The optical properties were explored using UV–Visible DRS and the absorption edge of Co-BTC, Co 0.8 Ni 0.2 -BTC and Co 0.5 Ni 0.5 -BTC were observed at approximately 300 nm, 450 nm and 500 nm respectively. The direct band gap for (Co 1-x Ni x) 3 (BTC) 2.12 H 2 O (0 ≤ x ≤ 0.5) micromotors was found to be 3.84 eV, 3.76 eV and 3.66 eV respectively. The pore-size distribution and specific surface areas were calculated using Barrett–Joyner–Halenda, BJH and Brunauer Emmett-Teller method respectively. The average pore diameter 8.727 nm and total pore volume of 2.467 × 10−2cm3g−1 was obtained for the material. Insertion of nickel in the lattice of cobalt further accelerates the speed from 0.08 µms−1 to 26µms−1, which leads to a force of 7.29 fN and a power of 4.9 × 10−9 fW, which resembles bio molecular motors. Considering the investigation of MOFS as Microbots/Micromotors so far, Co 0.8 Ni 0.2 BTC in both 5% and 12% H 2 O 2 can be represented as the best example of clear observation of bubble tails propelling spherical Janus micromotors. [Display omitted] [ABSTRACT FROM AUTHOR]

• Synthesis of Benzimidazoles from o-phenylenediamine with ortho and meta -nitrobenzaldehydes using lemon extract was carried out. • The single crystal X-ray structure of the aromatic nitro group appended Benzimidazoles is discussed. • Fluorescence properties were investigated and the compounds showed red emission. • Third-order Non-Linear Optical property, studied by Z scan technique, indicated that the compounds may be used in optoelectronic devices. The article reports a simple and fast green method of synthesising two aromatic nitro group appended 2-substituted Benzimidazoles from ortho-phenylenediamine, namely, 2-(2-nitrophenyl) -1 H-benzimidazole (OP2NB) and 2-(3-nitrophenyl) -1 H-benzimidazole (OP3NB), using lemon extract as green catalyst. The compounds were characterized structurally. Single crystal X-ray Diffraction of OP2NB and OP3NB were performed. OP2NB crystallises into orthorhombic crystal system and Pbca space group. OP3NB crystallises into triclinic crystal system and non-centrosymmetric P 1 space group. Absorption, emission and thermal properties were also studied. Both the 2-substituted Benzimidazoles were red emitting fluorophores. Third order Non Linear properties, investigated by Z-scan technique, indicated self-defocussing behaviour and reverse saturation absorption phenomenon. Third-order NLO, Fluorescence and thermal properties of OP2NB & OP3NB. [Display omitted] [ABSTRACT FROM AUTHOR]

Double complex compounds (DCC) of the [Cr( ur ) 6 ][Fe(CN) 6 ] · 4H 2 O ( I ), [Cr( ur) 6 ][Co(CN) 6 ]·4H 2 O ( II ), [Cr( ur ) 6 ][Fe( Ox ) 3 ]·2H 2 O ( III ), and [Cr( ur ) 6 ][Co( Ox ) 3 ].3.5H 2 O ( IV ) composition, where ur is CO(NH 2 ) 2 , Ох – С 2 О 4 2− have been synthesized and their crystal structures have been studied. The DCC I , II and IV are triclinic ( Р -1); III is orthorhombic ( С 222 1 ). The DCC thermal behavior in air and argon atmospheres was analyzed by the following parameters: the temperature interval of total decomposition and the nature of gaseous and solid products. The end solid products in air were FeO and FeCr 2 O 4 for I , a mixture of СоCr 2 O 4 + Со 2 CrO 4 for II and IV and an X-ray amorphous phase with composition CrFeO 2.5 for III . The gaseous products were HCN, NH 3 , HNCO, N 2 O, СО, СО 2 , N 2 , and urea. The temperatures of total decomposition in air were: I , II 400°С, III – 350°С, IV – 460°С. In argon, the solid residue contained, besides the oxides, 7–30% of carbon up to 1000°С. [ABSTRACT FROM AUTHOR]

The novel titled compound 2-[(Anthracene-9-ylmethylene)amino]-2-methylpropane-1,3-diol (AMD) has been synthesized by slow evaporation technique from mixed solvent system of methanol with anthracene-9-carbaldehyde and 2-amino-2-methylpropane-1,3-diol. The synthesized molecule AMD was characterized experimentally by single crystal XRD, FTIR, NMR and UV–Vis spectra and density functional theory (DFT) computations. The structure of the crystal has been determined as orthorhombic system with space group P 2 1 2 1 2 1 and the cell parameters are obtained using XRD data. The optimized ground state geometry of the molecule is determined by evaluating torsional potentials as a function of angle of free rotation around C C bonds of functional groups by DFT method employing B3LYP functional with 6–311++G(d,p) basis set. All the fundamental vibrations of the molecule are assigned unambiguously using potential energy distribution (PED) obtained in the DFT computations. The rms error between the observed and scaled frequencies is 6.20 cm −1 . The values of dipole moment, polarizability and hyperpolarizability are evaluated to study the NLO behavior of the molecule. The HOMO-LUMO energies and thermodynamic parameters are also determined. The molecular electrostatic surface potential (MESP) is mapped to obtain the charge density distribution. The 1 H and 13 C NMR chemical shifts of the molecule are calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. UV–visible spectrum of the compound is also recorded in the region 200–800 nm to know the type of electronic transitions involved. The anti-cancer activity of AMD is determined against human breast cancer cell line MCF-7 and human prostate cancer cell line PC-3 and correlated the results with study of molecular docking against pharmacological protein IDO-1 receptor. [ABSTRACT FROM AUTHOR]

The crystal structure of [ n -C 3 H 7 NH 3 ] 2 BiCl 5 compound is determined at 298 K in the orthorhombic system [ Pbca ; Z = 4; a = 12.6440(4) Å, b = 11.9209(3) Å, c = 21.9634(6) Å and V = 3310.50 (16) Å 3 ]. The anionic sublattice of the crystal is made up of isolated Bi 2 Cl 10 4− dimers composed of two equivalent slightly distorted BiCl 6 3- octahedra sharing one edge. The organic part consists of two disordered propylammonium C 3 H 7 NH 3 + cations which orient their amine groups to the neighboring anions. The infrared and Raman spectra were recorded at room temperature in 50–3500 and 450–4000 cm −1 frequency regions, respectively. The vibrational study confirms the presence of organic cations C 3 H 7 NH 3 + and Bi 2 Cl 10 4− dimers that are connected to each other by N H⋯Cl hydrogen bonding. The significant intermolecular interactions in the crystal structure are identified and analyzed using the Hirshfeld surface and fingerprint plots computational methods. [ABSTRACT FROM AUTHOR]

The present paper describes the synthesis of novel ligand, N ′-[(4-ethylphenyl)methylidene]-4-hydroxy benzohydrazide (HL) and its Co(II), Ni(II), Cu(II) and Cd(II) complexes. The ligand (HL) crystallizes in orthorhombic lattice in P 2 1 2 1 2 1 space group with a = 7.9941 (7) Å, b = 11.6154 (10) Å, c = 15.2278 (13) Å, α = β = γ = 90 ° . Spectroscopic data gives the strong evidence that ligand is coordinated through azomethine nitrogen and enolic oxygen with metal ion. The DNA binding studies revealed that the complexes bind to CT-DNA via intercalation/electrostatic interaction. All the targeted compounds showed more pronounced DNA cleavage activity in the presence of H 2 O 2 and also inhibit the growth of in vitro antibacterial activity against Gram-positive and Gram-negative bacteria. [ABSTRACT FROM AUTHOR]

• Design and synthesis of eighteen 2-phenylthiazole derivatives. • The new compounds were evaluated for cholinesterases inhibitory activity. • Compound 5a revealed the highest acetylcholinesterase inhibitory activity. • Molecular docking and molecular dynamics simulations study of compound 5a indicated that it interacted with PAS of AChE. A series of 2-phenylthiazole derivatives were synthesized, characterized, and appraised as cholinesterase inhibitors. The structures of the 2-phenylthiazole derivatives were characterized by FT-IR, HRMS, 1H NMR, 13C NMR spectroscopy, and single-crystal X-ray diffraction studies. Compound 5a is a monoclinic crystal system with space group P2 1. Compound 5c has an orthorhombic crystal system with the space group P2 1 2 1 2 1. The cholinesterase inhibitory effects of synthetic 2-phenylthiazole derivatives were determined by Ellman's method. Most 2-phenylthiazole compounds possessed potent acetylcholinesterase inhibitory effects and weak butyrylcholinesterase inhibitory activities. Compound 5a has the best inhibitory effect on acetylcholinesterase, with an IC 50 of 0.031 µM which was comparable to that of donepezil (IC 50 = 0.039 µM). Molecular docking, molecular dynamics simulation, and binding free energy calculation/MM-GBSA revealed that compound 5a interacts with the peripheral anion site (PAS) of acetylcholinesterase stably. In conclusion, compound 5a is promising as an acetylcholinesterase inhibitor, which can be used as a leading compound for Alzheimer's disease in-depth research and development. [Display omitted] [ABSTRACT FROM AUTHOR]

• Structural investigation of pyrazole derivatives were done using X-ray diffraction method. • Intermolecular interactions are validated by Hirshfeld surface analysis. • FMO's were to investigate the charge transfer in p1 and p6. • Electrophilic and Nucleophilic regions shown using MEP map. • Noncovalent interactions were characterized by RDG and AIM analysis. Single crystal X-ray diffraction method was employed to characterize the pyrazole derivatives 5-(4-Methoxyphenyl)-3-(thiophen-2-yl)-4, 5-dihydro-1 H- pyrazole-1-carboxamide (A), and 3-(Thiophen-2-yl)-5-(4-(trifluoromethyl)phenyl)-4, 5-dihydro-1 H -pyrazole-1-carboxamide (B). The compound A crytallizes in the orthorhombic crystal system with space group P2 1 2 1 2 1 and B crytallizes in the monoclinic crystal system with space group P2 1. N H...O type of interaction is responsible for the crystal packing in both the molecules. Compound A is also reinforced by C H...O interaction. The intermolecular interactions present in the crystals were validated by Hirshfeld surface analysis. Geometry optimization was performed by Density Functional Theory (DFT) calculations. The electrophillic and nucleophillic regions are shown using Molecular Electrostatic Potential (MEP) map. The 2D scattered plot were generated by RDG analysis which reveal the weak and noncovalent interactions in the compounds A and B. [ABSTRACT FROM AUTHOR]

• The NDAM crystalize in an orthorhombic crystal system. • The calculated dipole moment (μ) of the NDAM molecule is 4.4837 Debye. • The cut-off wavelength is found to be 300 nm. • The emission was observed between 350 and 580 nm. The metal-organic sodium D-isoascorbate monohydrate (NDAM) crystal was from grown slow evaporation technique. The NDAM crystal belongs to an orthorhombic crystal system. The vibrational assignments of NDAM molecules were found using FTIR and FT-Raman studies. The predominant O...H interactions are observed in the d norm surface. The calculated dipole moment (μ) of the NDAM molecule is 4.4837 Debye. The chemical hardness of the title molecule is found to be 1.5405 eV. The isoascorbate ring moiety contains the HOMO value of NDAM. The highest Mulliken charge value was observed in Na8 (+0.6439). The fragment orbitals O, N, H, and C are donated to the formation of the molecular orbital. The H atoms have the strongest attraction. The NBO is used to calculate the stabilization energy of inter and intramolecular interactions of NDAM. The SHG behaviour of NDAM crystal was confirmed using Kurtz powder SHG technique. The emission was observed between 350 and 580 nm. The thermal studies of the NDAM crystal were found by TGA/DTG analysis. [Display omitted] [ABSTRACT FROM AUTHOR]

• Seven derivatives of novel sulfamidophosphonates were synthesized under green conditions. • The structures of the new compounds were confirmed using spectroscopy methods (IR, NMR and EA). • The crystal structure of the compound 4a has been determined. Crystals belong to the orthorhombic system with space groups Pbca. • Molecular docking studies were carried out to give insights into the interactions of new sulfamidophosphonate derivatives into the binding sites of SARS-CoV2. A one-pot synthetic strategy was developed for the synthesis of novel sulfamidophosphonates via a three-component Kabachnik-Fields reaction of sulfanilamide, triethyl phosphite, and various aldehyde using ultrasound irradiation. Seven organophosphorus derivatives were synthesized with high yields through this newly developed method. The target compounds were characterized by 1H, 31P, 13C NMR, and IR. The molecular structure of 4a was obtained by X-ray diffraction on the monocrystal. Crystal belongs to the orthorhombic system with space groups Pbca. Insight into the binding mode of the synthesized compounds (ligand) into the binding sites of SARS-CoV2 (PDF code: 5R80) was provided by docking studies, performed with the help of Maestro 9.0 docking software. [Display omitted] [ABSTRACT FROM AUTHOR]

A novel nonlinear optical crystal of 4-Aminopyridinium monophthalate (4-APMP) was grown by slow evaporation technique using methanol as solvent. Single crystal X-ray diffraction analysis confirms that the grown crystal belongs to orthorhombic system. The presence of functional groups was qualitatively determined by FTIR analysis. The optical absorption studies reveal very low absorption in the entire visible region. The fluorescence emission spectrum shows the emission is in blue region. The thermal stability of the grown crystal is found to be around 197.2 °C. The SHG efficiency of the grown crystal is found to be 1.1 times than that of KDP crystals. [ABSTRACT FROM AUTHOR]

The synthesis, the NMR characterization and the crystal structure of 6-Chloro 4,4′-dimethyl 2,2′-bipyridine and of the reaction intermediate 4,4′-Dimethyl 2,2′-bipyridine N-Oxide are here reported. The target compound crystallizes in the orthorhombic system while the intermediate is monoclinic. In both structures, the molecules are linked by weak interactions. The structure of the reaction intermediate N-oxide is characterized by a dihedral angle between the two phenyl rings of 161.77° while the other is almost planar with a dihedral angle of 179.15°. The crystal packing was investigated, also with the aid of Hirshfeld surface analysis. In the N-oxide reaction intermediate the packing is governed by CH–O interactions, while in the product the packing is simply driven by minimizing the voids and thus maximizing the density, with a prevalence of H•••H and C•••H contacts, as indicated by fingerprint decomposition analysis. [ABSTRACT FROM AUTHOR]