Synthesis and analysis (thermodynamic, electronic, NLO, FMO, NBO, MEP, IR, UV, NMR properties, Hirshfeld surface analysis and molecular docking) of the new Schiff base molecule: (Z)-4-bromo-2-(((2,4-dimethoxypheny) limino)methyl)-5-fluorophenol

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dc.authoridDogan, Onur Erman/0000-0002-1956-7918
dc.contributor.authorEvecen, Meryem
dc.contributor.authorErsanli, Cem Cueneyt
dc.contributor.authorDogan, Onur Erman
dc.contributor.authorBozkurt, Ilhan
dc.contributor.authorAgar, Erbil
dc.date.accessioned2025-03-23T19:39:16Z
dc.date.available2025-03-23T19:39:16Z
dc.date.issued2025
dc.departmentSinop Üniversitesi
dc.description.abstractA new Schiff-base (Z)-4-bromo-2-(((2,4-dimethoxyphenyl)imino)methyl)-5-fluorophenol (BDMF) was synthesized and characterized by single-crystal X-ray diffraction, spectroscopic (UV, FT-IR, and NMR), and DFT techniques. Based on DFT computational analysis, Molecular Electrostatic Potential (MESP) 3D plots were used to identify the electrophilic and nucleophilic sites. Based on HOMO-LUMO energies, charge transfer takes place within the molecule, and quantum chemical characteristics were precisely assessed. Additionally, DFT was used to examine charges, molecular orbital contributions, natural bond orbital (NBO), frontier molecular orbital (FMO), nonlinear optic (NLO) analysis, and thermodynamic parameters including enthalpy, entropy, and heat capacity at different temperatures. Values for polarizability, electric dipole moment, and first static hyperpolarizability have been computed. The title compound exhibits nonlinear optical properties, according to the results. In addition, Hirshfeld surface analysis was used to predict molecular interactions. Finally, molecular docking analysis of the title compound was performed.
dc.identifier.doi10.1016/j.molstruc.2025.141454
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85215377072
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2025.141454
dc.identifier.urihttps://hdl.handle.net/11486/6306
dc.identifier.volume1329
dc.identifier.wosWOS:001405344500001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSchiff base
dc.subjectHirshfeld surface analysis
dc.subjectMolecular docking
dc.subjectDFT
dc.titleSynthesis and analysis (thermodynamic, electronic, NLO, FMO, NBO, MEP, IR, UV, NMR properties, Hirshfeld surface analysis and molecular docking) of the new Schiff base molecule: (Z)-4-bromo-2-(((2,4-dimethoxypheny) limino)methyl)-5-fluorophenol
dc.typeArticle

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