Experimental and theoretical approach: Local and global chemical activity, charge transfer method with DNA bases, spectroscopic, structural and electronic properties of (E)-2-(((4-fluorophenyl)imino) methyl)-4-methoxyphenol

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dc.authoridGuzel, Enis/0000-0001-8068-2934
dc.contributor.authorGuzel, Enis
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorCicek, Ceren
dc.contributor.authorAgar, Erbil
dc.date.accessioned2025-03-23T19:39:27Z
dc.date.available2025-03-23T19:39:27Z
dc.date.issued2020
dc.departmentSinop Üniversitesi
dc.description.abstract(E)-2-(((4-fluorophenyl)imino) methyl)-4-methoxyphenol compound was synthesized and characterized using FT-IR, UV-Vis, NMR and X-ray diffraction method. Hirshfeld surface analysis was used to show surface contours and two-dimensional fingerprint plots have been used to analyse intermolecular interactions. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-31G(d,p) basis set. The UV-Vis spectra of the title compund was computed using the Time-Dependent DFT method in DMSO solution phase. H-1 and C-13 NMR chemical shifts have been calculated with WO approximation. In theoretical calculations we obtained detailed information about electrophilic and nucleophilic nature, local and global chemical activity studies. Accordingly, global (FMOs, hardness and softness parameters) and local (MEP, FF, net charges) chemical activity descriptors 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 and electrophilic & nucleophilic nature. (C) 2019 Elsevier B.V. All rights reserved.
dc.description.sponsorshipOndokuz Mayis University Scientific Research Projects Coordination Unit [PYO.FEN.1904.18.025]
dc.description.sponsorshipThis work was supported by Ondokuz Mayis University Scientific Research Projects Coordination Unit. Project Number: PYO.FEN.1904.18.025.
dc.identifier.doi10.1016/j.molstruc.2019.127451
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85076040067
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2019.127451
dc.identifier.urihttps://hdl.handle.net/11486/6362
dc.identifier.volume1204
dc.identifier.wosWOS:000508216300030
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.subjectX-ray diffraction method
dc.subjectChemical activity
dc.subjectDNA/ECT charge transfer
dc.subjectSpectroscopic methods
dc.titleExperimental and theoretical approach: Local and global chemical activity, charge transfer method with DNA bases, spectroscopic, structural and electronic properties of (E)-2-(((4-fluorophenyl)imino) methyl)-4-methoxyphenol
dc.typeArticle

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