Insights into a tetra dentate schiff base complex: Structural, electronic and antifungal target interactions

Journal of Molecular Liquids, Год журнала: 2025, Номер unknown, С. 126987 - 126987

Опубликована: Янв. 1, 2025

Язык: Английский

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Synthesis, Crystal Structure, and Hirshfeld Surface Analysis of 4,4A,5,6,7,8-Hexahydro-4A-Methyl-2,5,7-Triphenyl-2H-Pyrido[4,3-d][1,3]Oxazine

Journal of Structural Chemistry, Год журнала: 2025, Номер 66(1), С. 201 - 213

Опубликована: Янв. 1, 2025

Язык: Английский

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Adsorption of Linuron by the chitosan-bentonite composite: Kinetic, thermodynamic, and theoretical studies

Computational and Theoretical Chemistry, Год журнала: 2025, Номер unknown, С. 115160 - 115160

Опубликована: Март 1, 2025

Язык: Английский

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Nickel(II)-thiosemicarbazone supramolecular synthons in the assembly of π–stacked infinite columns: Synthesis, spectral, structural, computational and docking studies

Inorganic Chemistry Communications, Год журнала: 2025, Номер unknown, С. 114283 - 114283

Опубликована: Март 1, 2025

Язык: Английский

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Friedländer reactions for annulated pyrido[2,3-d]pyrimidines: Synthesis, structure characterization, anticancer and computational studies

Tetrahedron, Год журнала: 2025, Номер unknown, С. 134608 - 134608

Опубликована: Март 1, 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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Spectroscopic characterization, crystal structure determination, and solid-state assembly exploration using Hirshfeld surface analysis of 3-(2-methylphenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one and its Cd(II) phenanthroline complexes

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 141086 - 141086

Опубликована: Дек. 1, 2024

Язык: Английский

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Crystalline salt synthesis from p-dimethylaminobenzaldehyde and o-phenylenediamine, single crystal XRD study along with computational investigation

Journal of Molecular Structure, Год журнала: 2024, Номер 1327, С. 141156 - 141156

Опубликована: Дек. 27, 2024

Язык: Английский

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Isolation and In-depth Characterization of Degradation Products of Lercanidipine Hydrochloride Under Acid-mediated Hydrolysis: Transformation of Dihydropyridine Moiety to Cyclohexenone

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 141095 - 141095

Опубликована: Дек. 1, 2024

Язык: Английский

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