Molecular structure, spectroscopic investigations, second-order nonlinear optical properties and intramolecular proton transfer of (E)-5-(diethylamino)-2-[(4-propylphenylimino)methyl]phenol: A combined experimental and theoretical study

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.authoridERSANLI, CEM CUNEYT/0000-0002-8113-5091
dc.contributor.authorKosar, Basak
dc.contributor.authorAlbayrak, Cigdem
dc.contributor.authorErsanli, Cem Cuneyt
dc.contributor.authorOdabasoglu, Mustafa
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:38:08Z
dc.date.available2025-03-23T19:38:08Z
dc.date.issued2012
dc.departmentSinop Üniversitesi
dc.description.abstractThis work presents a combined experimental and theoretical study on an ortho-hydroxy Schiff base compound, (E)-5-(diethylamino)-2-[(4-propylphenylimino)methyl]phenol. The crystal structure and spectroscopic properties of the compound have been determined by using X-ray diffraction, IR and UV-vis spectroscopy techniques. The electronic structure, vibrational frequencies and electronic absorption spectra have been investigated from the calculative point of view. A relaxed potential energy surface scan has been performed based on the optimized geometry of OH tautomeric form to describe the potential energy barrier belonging to intramolecular proton transfer and to observe the effects of transfer on the molecular geometry. The second-order nonlinear optical properties have been investigated based on the first static hyperpolarizability (beta) by using the density functional theory. (C) 2012 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.saa.2012.03.004
dc.identifier.endpage9
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid22465762
dc.identifier.scopus2-s2.0-84860165130
dc.identifier.scopusqualityQ1
dc.identifier.startpage1
dc.identifier.urihttps://doi.org/10.1016/j.saa.2012.03.004
dc.identifier.urihttps://hdl.handle.net/11486/6073
dc.identifier.volume93
dc.identifier.wosWOS:000303956500001
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.subjectCrystal structure
dc.subjectSecond-order non-linear optical properties
dc.subjectIntramolecular proton transfer
dc.subjectIR and UV-vis spectra
dc.subjectSchiff base
dc.titleMolecular structure, spectroscopic investigations, second-order nonlinear optical properties and intramolecular proton transfer of (E)-5-(diethylamino)-2-[(4-propylphenylimino)methyl]phenol: A combined experimental and theoretical study
dc.typeArticle

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