Molecular and Computational Structure Characterizations of (E)-2-Ethoxy-6-[(4-fluorophenylimino)methyl]phenol

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorAlbayrak, C.
dc.contributor.authorKosar, B.
dc.contributor.authorOdabasoglu, M.
dc.contributor.authorBuyukgungor, O.
dc.date.accessioned2025-03-23T19:47:04Z
dc.date.available2025-03-23T19:47:04Z
dc.date.issued2011
dc.departmentSinop Üniversitesi
dc.description.abstractThe (E)-2-ethoxy-6-[(4-fluorophenylimino)methyl]phenol compound was synthesized and characterized by X-ray Diffraction, IR and Electronic spectroscopy. X-Ray and IR results showed that the title compound preferred the enol form in solid state. UV-Vis absorption spectra of the title compound were recorded in different solvents. The results showed that the molecule existed only in enol form even in the solvent media. Electronic structure and spectroscopic properties of the title compound were investigated from calculative point of view. The gas phase geometry optimization was obtained based on X-ray geometry by DFT method with B3LYP applying 6-311G(d,p) basis set. Geometry optimizations in the solvent media were obtained with the same level of theory by the polarizable continuum model (PCM). TD-DFT calculations starting from the optimized geometry were made in both gas and solution phase to measure the excitation energies of enol and keto tautomers. Vibrational frequency and natural bond orbital analysis (NBO) were performed and the thermodynamic properties of the title compound were obtained at the optimized geometry with the same level of theory.
dc.identifier.doi10.1007/BF03245899
dc.identifier.endpage686
dc.identifier.issn1735-207X
dc.identifier.issn1735-2428
dc.identifier.issue3
dc.identifier.scopus2-s2.0-80052335901
dc.identifier.scopusqualityQ2
dc.identifier.startpage674
dc.identifier.urihttps://doi.org/10.1007/BF03245899
dc.identifier.urihttps://hdl.handle.net/11486/7270
dc.identifier.volume8
dc.identifier.wosWOS:000294586100010
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of the Iranian Chemical Society
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSchiff base
dc.subjectX-Ray analysis
dc.subjectIR and UV-Vis spectroscopy
dc.subjectDFT
dc.subjectTD-DFT
dc.titleMolecular and Computational Structure Characterizations of (E)-2-Ethoxy-6-[(4-fluorophenylimino)methyl]phenol
dc.typeArticle

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