X-ray and DFT Investigation of (E)-4-bromo-5-methoxy-2-((o-tolylimino)methyl) phenol Compound

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dc.contributor.authorBektaş, Nur
dc.contributor.authorDemircioğlu, Zeynep
dc.contributor.authorAlbayrak Kaştaş, Çiğdem
dc.contributor.authorBüyükgüngör, Orhan
dc.date.accessioned2025-03-23T19:13:13Z
dc.date.available2025-03-23T19:13:13Z
dc.date.issued2018
dc.departmentSinop Üniversitesi
dc.description.abstract(E)-4-bromo-5-methoxy-2-((o-tolylimino)methyl)phenol was investigated by experimental and theoretical methodologies. The solidstate molecular structure was determined by X-ray diffraction method. All theoretical calculations were performed by density functionaltheory (DFT) method by using B3LYP/6-31G(d,p) basis set. The titled compound showed the preference of enol form, as supportedby X-ray diffraction method. The geometric and molecular properties were compaired for both enol-imine and keto-amine forms fortitle compound. Stability of the molecule arises from hyperconjugative interactions, charge delocalization and intramolecular hydrogenbond has been analyzed using natural bond orbital (NBO) analysis. Mulliken population method and natural population analysis(NPA) have been studied. Also, condensed Fukui function and relative nucleophilicity indices calculated from charges obtained withorbital charge calculation methods (NPA). Molecular electrostatic potential (MEP) and non linear optical (NLO) properties are alsoexamined.
dc.identifier.endpage461
dc.identifier.issn2146-4987
dc.identifier.issn2146-7277
dc.identifier.issue2
dc.identifier.startpage454
dc.identifier.trdizinid321985
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/321985
dc.identifier.urihttps://hdl.handle.net/11486/4037
dc.identifier.volume8
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofKaraelmas Fen ve Mühendislik Dergisi
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_TR_20250323
dc.subjectKimya
dc.subjectAnalitik
dc.subjectKimya
dc.subjectUygulamalı
dc.subjectKimya
dc.subjectOrganik
dc.subjectKimya
dc.subjectTıbbi
dc.subjectKimya
dc.subjectİnorganik ve Nükleer
dc.titleX-ray and DFT Investigation of (E)-4-bromo-5-methoxy-2-((o-tolylimino)methyl) phenol Compound
dc.typeArticle

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