Spectroscopic investigations and quantum chemical computational study of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorKosar, Basak
dc.contributor.authorAlbayrak, Cigdem
dc.date.accessioned2025-03-23T19:38:09Z
dc.date.available2025-03-23T19:38:09Z
dc.date.issued2011
dc.departmentSinop Üniversitesi
dc.description.abstractIn this work the electronic structure of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol has been characterized by the B3LYP/6-31G(d) level by using density functional theory. The experimental infrared and electronic absorption spectra have been obtained and compared with the theoretically obtained ones. Molecular electrostatic potential map has been evaluated; natural bond orbital and frontier molecular orbitals analysis have been performed from the optimized geometry. The energetic behavior of the title compound has been examined in solvent media using polarizable continuum model. The non-linear optical properties have been computed with the same level of theory. In addition, the changes of thermodynamic properties have been obtained in the range of 100-500 K. (C) 2010 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.saa.2010.09.016
dc.identifier.endpage167
dc.identifier.issn1386-1425
dc.identifier.issue1
dc.identifier.pmid20940104
dc.identifier.scopus2-s2.0-78650686058
dc.identifier.scopusqualityQ1
dc.identifier.startpage160
dc.identifier.urihttps://doi.org/10.1016/j.saa.2010.09.016
dc.identifier.urihttps://hdl.handle.net/11486/6078
dc.identifier.volume78
dc.identifier.wosWOS:000287107000024
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectDensity functional theory
dc.subjectNatural bond orbital analysis
dc.subjectNon-linear optical properties
dc.subjectIR and UV-vis spectra
dc.subjectSchiff base
dc.titleSpectroscopic investigations and quantum chemical computational study of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol
dc.typeArticle

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