X-ray structural, spectroscopic and computational approach (NBO, MEP, NLO, NPA, fukui function analyses) of (E)-2-((4-bromophenylimino)methyl)-3-methoxyphenol

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorKastas, Cigdem Albayrak
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:34:46Z
dc.date.available2025-03-23T19:34:46Z
dc.date.issued2017
dc.departmentSinop Üniversitesi
dc.description.abstractThe title compound was isolated and investigated by experimental Xray diffraction method and density functional theory (DFT) calculational properties and spectroscopic methodologies. The experimental investigations of the compound indicated the molecule seems to be in enol form. DFT calculations are performed both for enol and keto tautomers of the title compound. Additionally chemical activity, electronic transmission and property effect on different solvents, molecular electrostatic potential (MEP), non-linear OPtical ProPetties Mulliken PoPulation method, natural population analysis (NPA), natural bond orbital (NBO) and Fukui function analyses have been studied.
dc.description.sponsorshipFaculty of Arts and Sciences, Ondokuz Mayis University, Turkey [F.279]
dc.description.sponsorshipThe authors wish to acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the STOE IPDS 2 diffractometer (purchased under grant F.279 of the University Research Fund).
dc.identifier.doi10.1080/15421406.2017.1405660
dc.identifier.endpage184
dc.identifier.issn1542-1406
dc.identifier.issn1563-5287
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85038373205
dc.identifier.scopusqualityQ4
dc.identifier.startpage169
dc.identifier.urihttps://doi.org/10.1080/15421406.2017.1405660
dc.identifier.urihttps://hdl.handle.net/11486/5731
dc.identifier.volume656
dc.identifier.wosWOS:000423115400018
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofMolecular Crystals and Liquid Crystals
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectFukui function analysis
dc.subjectnatural bond analysis (NBO)
dc.subjectnatural population analysis (NPA)
dc.subjectnonlinear optical properties (NLO)
dc.titleX-ray structural, spectroscopic and computational approach (NBO, MEP, NLO, NPA, fukui function analyses) of (E)-2-((4-bromophenylimino)methyl)-3-methoxyphenol
dc.typeArticle

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