Synthesis, spectroscopic, molecular and computational structure characterizations of (E)-2-ethoxy-6-[(phenylimino)methyl]phenol

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorAlbayrak, Cigdem
dc.contributor.authorKosar, Basak
dc.contributor.authorDemir, Serkan
dc.contributor.authorOdabasoglu, Mustafa
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:40:51Z
dc.date.available2025-03-23T19:40:51Z
dc.date.issued2010
dc.departmentSinop Üniversitesi
dc.description.abstractThe structure of (E)-2-ethoxy-6-[(phenylimino)methyl]phenol was characterized by X-ray diffraction, IR and electronic spectroscopy. The title compound prefers enol form in solid state as to X-ray and IR results. UV-Vis spectra of the title compound were recorded in various solvents. The results show that the molecule exists only enol form even in solvent media. Electronic structure and spectroscopic properties of title compound were investigated from calculative point of view. DFT/B3LYP optimization was performed based on X-ray Geometry applying 6-311 G(d,p) basis set. TD-DFT calculations starting from optimized geometry were carried out in both gas and solution phase to calculate excitation energies of enol and keto tautomers. Vibrational frequency analysis was performed at the optimized geometry with the same level of theory. (c) 2009 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2009.10.037
dc.identifier.endpage218
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.issue2-3
dc.identifier.scopus2-s2.0-73449104192
dc.identifier.scopusqualityQ1
dc.identifier.startpage211
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2009.10.037
dc.identifier.urihttps://hdl.handle.net/11486/6431
dc.identifier.volume963
dc.identifier.wosWOS:000274867800018
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.subjectSchiff Base
dc.subjectX-ray analysis
dc.subjectIR and UV-Vis spectroscopy
dc.subjectMolecule orbitals
dc.subjectTautomerism
dc.subjectComputational study
dc.titleSynthesis, spectroscopic, molecular and computational structure characterizations of (E)-2-ethoxy-6-[(phenylimino)methyl]phenol
dc.typeArticle

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