Quantum chemical and X-ray diffraction studies of (E)-3-(((3,4-dimethoxybenzyl)imino)methyl)benzene-1,2-diol

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dc.authoriduzun, serap/0000-0002-2982-8376
dc.contributor.authorUzun, Serap
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorTasdogan, Mahmut
dc.contributor.authorAgar, Erbil
dc.date.accessioned2025-03-23T19:39:26Z
dc.date.available2025-03-23T19:39:26Z
dc.date.issued2020
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, the target compound, (E)-3-(((3,4-dimethoxybenzyl)imino)methyl)benzene-1,2-diol, has been synthesized and characterized by FT-IR, UV-Vis and H-1 NMR, C-13 NMR methods. It's molecular structure has been experimentally elucidated by single crystal X-ray diffraction method. As a result of the X-ray diffraction experiment, it was found that the title molecule is in zwitterionic form. The minimum energy conformation in the gas phase of the title compound was achieved by density functional theory (DFT) method with the B3LYP hybrid functional using 6-31G(d,p) basis set. Accordingly, global (HOMO, LUMO, hardness and softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were investigated. The stability of the molecule arising from hyperconjugative interactions, charge delocalization were analyzed by using natural bond orbital analysis (NBO) and nonlinear optical properties were investigated. Also, the interactions between the molecule with DNA bases such as adenine, cytosine, guanine, and thymine were investigated by using the ECT (electrophilicity-based charge transfer) method and Delta N (charge transfer) for investigating the charge transfer, electrophilic and nucleophilic nature. (C) 2020 Elsevier B.V. All rights reserved.
dc.description.sponsorshipGiresun University [FEN-BAP-A-140316-26]
dc.description.sponsorshipThis study supported by Giresun University (FEN-BAP-A-140316-26).
dc.identifier.doi10.1016/j.molstruc.2020.127749
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85078138720
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2020.127749
dc.identifier.urihttps://hdl.handle.net/11486/6358
dc.identifier.volume1206
dc.identifier.wosWOS:000517780500051
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 bases
dc.subjectX-ray diffraction method
dc.subjectNLO
dc.subjectHirshfeld surface analysis
dc.subjectDNA/ECT charge transfer
dc.titleQuantum chemical and X-ray diffraction studies of (E)-3-(((3,4-dimethoxybenzyl)imino)methyl)benzene-1,2-diol
dc.typeArticle

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