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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Single Crystal XRD, Hirshfeld Surface Analysis and Computational Approach for Exploration of Novel Xanthene Derivative

Journal of Molecular Structure, Год журнала: 2024, Номер 1321, С. 139896 - 139896

Опубликована: Сен. 4, 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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Synthesis, Crystal Structure, Supramolecular Assembly Inspection via Hirshfeld Surface Analysis and Computational Investigation of the Pyrimethamine-based salts

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140767 - 140767

Опубликована: Ноя. 1, 2024

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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Optimum usage of biochar derived from agricultural biomass in removing organic pollutant present in pharmaceutical wastewater

Sustainable Chemistry for the Environment, Год журнала: 2025, Номер 10, С. 100259 - 100259

Опубликована: Май 21, 2025

Язык: Английский

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Asymmetrical curcumin derivative: synthesis, structural exploration, Hirshfeld surface analysis, and computational study

Structural Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Март 24, 2025

Abstract Curcumin derivatives are bioactive compounds with a linear structure and an α,β-unsaturated β-diketone moiety. The chemical reaction of 3-hydroxy-4-methoxybenzaldehyde cinnamaldehyde in DMF the presence acetylacetone boric oxide mixture resulted synthesis curcumin derivative named as (1E,4Z,6E,8E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-9-phenylnona-1,4,6,8-tetraen-3-one ( HPTO ). compound was characterized by FT-IR, MS, 1H-, 13C-NMR. Moreover, crystal determined single XRD analysis, which displayed solvent molecule along main geometry stabilized intramolecular O–H···O bonding. adopted non-planar conformation dihedral angle between phenyl rings 35.1 (1)°. supramolecular assembly numerous intermolecular interactions that were explored Hirshfeld surface analysis. Interaction energy calculations carried out at B3LYP/6-31 g(d,p) electron density level to support experimental findings. Void analysis performed order predict response applied stress. studied using DFT method, employing 6-311 basis set, evaluate its electronic quantum properties. Frontier molecular orbitals states analyses revealed gap 3.08 eV. This finding indicates compound’s significant reactivity potential for notable biological activity. Molecular docking studies cancer treatment medication candidate. By multidisciplinary methodology, this research provides thorough understanding structural features, properties, prospective pharmaceutical applications, paving way development treatment.

Язык: Английский

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An experimental and theoretical investigation on the structural, spectroscopic (IR and UV-Vis) and static/frequency-dependent nonlinear optical properties for a novel high-spin Mn(II) complex of 3,5-difluoropyridine-2-carboxylic acid

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142191 - 142191

Опубликована: Март 1, 2025

Язык: Английский

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Synthesis, characterization and biological activity of Pt(II) acesulfame with triphenylphosphine or bipyridine. Crystal structure, Hirshfield and DFT studies of [Pt(ACS)Cl(PPh3)]

Journal of Molecular Structure, Год журнала: 2025, Номер 1341, С. 142637 - 142637

Опубликована: Май 17, 2025

Язык: Английский

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