Synthesis, Characterization and Computational Study of Thiourea-Based Dihydropyrimidine Derivatives: A Focus on Adsorption and Reactivity

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140950 - 140950

Published: Nov. 1, 2024

Language: 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, Journal Year: 2025, Volume and Issue: 66(1), P. 201 - 213

Published: Jan. 1, 2025

Language: Английский

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

Structural Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 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.

Language: 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, Journal Year: 2024, Volume and Issue: 1327, P. 141156 - 141156

Published: Dec. 27, 2024

Language: Английский

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