Functionalizing UiO-66-NH2 by 4-chloro-3-formylcoumarin, as an optical chemosensor of Al3+ and F− and its computational studies

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140947 - 140947

Опубликована: Ноя. 1, 2024

Язык: Английский

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Synthesis, structure, supramolecular assembly inspection by Hirshfeld surface analysis, DFT study and molecular docking inspection of 4,5-bis(2-chlorophenyl)-8a-phenylhexahydropyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dithione

Journal of Molecular Structure, Год журнала: 2024, Номер 1319, С. 139580 - 139580

Опубликована: Авг. 12, 2024

Язык: Английский

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In-silico studies of 3-tert-butyl-7-[2-phenyl ethenyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4] triazin-4-one as a Potential SARS-CoV-2 Inhibitor: Insights from an experimental and computational approach

Journal of Molecular Structure, Год журнала: 2025, Номер 1330, С. 141356 - 141356

Опубликована: Фев. 21, 2025

Язык: Английский

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Supramolecular assemblies of Zn(II) complex based on dithiolate-amine binary ligands: Synthesis, crystal structure, Hirshfeld surface, DFT, molecular docking, and anticancer studies

Inorganic Chemistry Communications, Год журнала: 2024, Номер 167, С. 112762 - 112762

Опубликована: Июнь 25, 2024

Язык: Английский

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Synthesis, spectral elucidation and DNA binding studies of cadmium(II) carboxylates with nitrogen donor heteroligands

Inorganic Chemistry Communications, Год журнала: 2024, Номер 168, С. 112894 - 112894

Опубликована: Июль 31, 2024

Язык: Английский

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Cobalt(II) Complex Constructed from Pyrazinecarboxamide and Aromatic Carboxylic Acid: Synthesis, Single Crystal XRD Along with Computational Study

Journal of Computational Biophysics and Chemistry, Год журнала: 2024, Номер 23(10), С. 1325 - 1338

Опубликована: Авг. 23, 2024

A cobalt (II) mononuclear complex was synthesized by two-nitrobenzoic acid and pyrazine-two-carboxamide ligands in the presence of sodium bicarbonate aqueous solution acetate tetrahydrate. The cobalt(II) characterized single crystal X-rays diffraction. coordination geometry octahedral with water molecules occupying axial sites. lot intermolecular interactions were response to stabilize supramolecular assembly which inspected Hirshfeld surface analysis. Enrichment ratios calculated find pair atoms having highest propensity form packing interactions. Void analysis conducted forecast how would respond applied stress. Interaction energy calculations carried out using B3LYP/6-31G(d,p) electron density model identify types most significantly contributed assembly. Moreover, data obtained from DFT showed an average level stability molecule. moderate HOMO-LUMO gap suggested reactivity, while a high electrophilicity index indicates strong tendency for electron-accepting reactions.

Язык: Английский

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A comparative study of X-ray structural analysis, supramolecular Investigation by Hirshfeld surface analysis and DFT computations for tricyclic 1,4-benzodiazepines

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140531 - 140531

Опубликована: Окт. 1, 2024

Язык: Английский

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Exploring the coordination polymeric behavior of cobalt based on sulfamethizole: Crystal structure, Hirshfeld surface analysis, DFT calculations and biological activities

Journal of Molecular Structure, Год журнала: 2024, Номер 1318, С. 139222 - 139222

Опубликована: Июль 5, 2024

Язык: Английский

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Experimental and computational insights into polymorphism in an antimicrobial sulfadrug: discovery of a novel monoclinic form of sulfamerazine

Journal of the Iranian Chemical Society, Год журнала: 2024, Номер 21(11), С. 2799 - 2815

Опубликована: Окт. 22, 2024

Язык: Английский

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Pyrazolyl-derived zinc(II) and cadmium(II) complexes: Synthesis, spectral characterization, single crystal insights, Hirshfeld surface analysis, and in silico DNA interaction studies

Inorganic Chemistry Communications, Год журнала: 2024, Номер 168, С. 112811 - 112811

Опубликована: Июль 3, 2024

Язык: Английский

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