Spectroscopic, molecular structure characterizations and quantum chemical computational studies of (E)-5-(diethylamino)-2-[(2-fluorophenylimino)methyl]phenol

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorAlbayrak, Cigdem
dc.contributor.authorFrank, Rene
dc.date.accessioned2025-03-23T19:40:51Z
dc.date.available2025-03-23T19:40:51Z
dc.date.issued2010
dc.departmentSinop Üniversitesi
dc.description.abstractThe molecular structure and spectroscopic properties of (E)-5-(diethylamino)-2-[(2-fluorophenylimino)methyl]phenol were characterized by X-ray diffraction, IR and UV/Vis spectroscopy. These properties of title compound were also investigated from calculative point of view. Geometry optimization in gas phase was performed using DFT method with B3LYP applying 6-311G(d,p) basis set and geometry optimizations in solvent media were performed with the same level of theory by the polarizable continuum model (PCM). TD-DFT calculations starting from optimized geometry were carried out in both gas and solution phase to calculate excitation energies of title compound. In addition, while the non-linear optical properties were computed, thermodynamic properties were obtained at the optimized geometry with the same level of theory. The intramolecular proton transfer process from enol form to keto form was investigated using DFT method with B3LYP applying 6-311G(d,p) basis set. Transition state structure in EtOH was performed with the same level of theory by the polarizable continuum model (PCM). (C) 2010 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2010.09.030
dc.identifier.endpage220
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.issue1-3
dc.identifier.scopus2-s2.0-84962360780
dc.identifier.scopusqualityQ1
dc.identifier.startpage214
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2010.09.030
dc.identifier.urihttps://hdl.handle.net/11486/6430
dc.identifier.volume984
dc.identifier.wosWOS:000285659400030
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.subjectDFT
dc.subjectTD-DFT
dc.subjectComputational study
dc.subjectNon-linear optical properties
dc.subjectIntramolecular proton transfer
dc.titleSpectroscopic, molecular structure characterizations and quantum chemical computational studies of (E)-5-(diethylamino)-2-[(2-fluorophenylimino)methyl]phenol
dc.typeArticle

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