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Theoretical and Experimental Investigation of (E)-2 Imino]methyl)-3 Enol-Keto Tautomerism, Spectroscopic Properties, NLO, NBO and NPA Analysis

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dc.authorscopusid56081850900
dc.authorscopusid8723554800
dc.authorscopusid36039473500
dc.contributor.authorDemi̇rci̇oğlu, Z.
dc.contributor.authorAlbayrak, Ç.
dc.contributor.authorBüyuk̈güngör, O.
dc.date.accessioned2020-06-21T13:57:12Z
dc.date.available2020-06-21T13:57:12Z
dc.date.issued2014
dc.departmentOndokuz Mayıs Üniversitesien_US
dc.department-temp[Demi̇rci̇oğlu] Zeynep Isil, Department of Physics, Ondokuz Mayis Üniversitesi, Samsun, Turkey; [Albayrak] Çĩgdem, Department of Chemistry, Sinop Üniversitesi, Sinop, Turkey; [Büyuk̈güngör] Orhan, Department of Physics, Ondokuz Mayis Üniversitesi, Samsun, Turkeyen_US
dc.description.abstractThe molecular structure and spectroscopic properties of (E)-2-([3,4-dimethylphenyl)imino]methyl)-3-methoxyphenol were investigated by X-ray diffraction, FT-IR and UV-vis spectroscopy. The vibrational frequencies calculatedusing DFT/B3LYP/6-31G(d,p) method. Results showed better agreement with the experimental values. The electronic properties was studied and the most prominent transition corresponds to π → π* and n → π*. Two types of intramolecular hydrogen bonds are strong OH.en_US
dc.identifier.doi10.1016/j.molstruc.2014.02.062
dc.identifier.endpage222en_US
dc.identifier.issn0022-2860
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-84962339887
dc.identifier.scopusqualityQ1
dc.identifier.startpage210en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2014.02.062
dc.identifier.urihttps://hdl.handle.net/20.500.12712/15156
dc.identifier.wosWOS:000335806200028
dc.identifier.wosqualityQ2
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.journalJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDensity Functional Theory (DFT)en_US
dc.subjectMulliken Electronegativityen_US
dc.subjectNatural Bond Analysis (NBO)en_US
dc.subjectNatural Population Analysis (NPA)en_US
dc.subjectNonlinear Optical Properties (NLO)en_US
dc.titleTheoretical and Experimental Investigation of (E)-2 Imino]methyl)-3 Enol-Keto Tautomerism, Spectroscopic Properties, NLO, NBO and NPA Analysisen_US
dc.typeArticleen_US
dspace.entity.typePublication

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