Spectroscopic, XRD, Hirshfeld surface and DFT approach (chemical activity, ECT, NBO, FFA, NLO, MEP, NPA& MPA) of (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.authoridKastas, Gokhan/0000-0002-5956-405X
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorKastas, Gokhan
dc.contributor.authorKastas, Cigdem Albayrak
dc.contributor.authorFrank, Rene
dc.date.accessioned2025-03-23T19:39:36Z
dc.date.available2025-03-23T19:39:36Z
dc.date.issued2019
dc.departmentSinop Üniversitesi
dc.description.abstractIn the present work, the compound (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol was synthesized and characterized by spectroscopic (FT-IR and UV-Vis) and single crystal X-ray diffraction techniques. The intermolecular contacts in the compound was examined by Hirshfeld surfaces (HS) and fingerprint plots (FP) using the X-ray diffraction data. For other properties of interest, the geometry of the compound has been optimized by using the density functional theory (DFT) at B3LYP/6-311G (d,p) level. Molecular electrostatic potential (MEP), Fukui function (FF), nonlinear optical properties (NLO) and natural bond orbital (NBO) analyses have been performed and the global reactivity parameters have been obtained. The interactions between the title molecule and 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). (C) 2019 Published by Elsevier B.V.
dc.description.sponsorshipSinop University in Turkey [EGTF-1901-12-03]
dc.description.sponsorshipThis study was financially supported by Sinop University in Turkey (project No. EGTF-1901-12-03).
dc.identifier.doi10.1016/j.molstruc.2019.03.060
dc.identifier.endpage137
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85065059780
dc.identifier.scopusqualityQ1
dc.identifier.startpage129
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2019.03.060
dc.identifier.urihttps://hdl.handle.net/11486/6374
dc.identifier.volume1191
dc.identifier.wosWOS:000468178400016
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.subjectXRD
dc.subjectHirshfeld surface analysis
dc.subjectDFT
dc.subjectElectrophilic/nucleophilic nature
dc.subjectDNA/ECT bases
dc.titleSpectroscopic, XRD, Hirshfeld surface and DFT approach (chemical activity, ECT, NBO, FFA, NLO, MEP, NPA& MPA) of (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol
dc.typeArticle

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