Density functional theory study on the identification of 3-[(2-morpholinoethylimino)methyl]benzene-1,2-diol

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dc.authorid0000-0002-6476-8639en_US
dc.authorid0000-0002-5177-3703en_US
dc.authorid0000-0002-3944-0367
dc.authorid0000-0002-9810-2659
dc.authorid0000-0002-4004-8696
dc.contributor.authorParlak, Cihan
dc.contributor.authorAkdoğan, Mustafa
dc.contributor.authorYıldırım, Gürcan
dc.contributor.authorKaragöz, Nurettin
dc.contributor.authorBudak, Erhan
dc.contributor.authorTerzioğlu, Cabir
dc.date.accessioned2021-06-23T19:28:04Z
dc.date.available2021-06-23T19:28:04Z
dc.date.issued2011
dc.departmentBAİBÜ, Fen Edebiyat Fakültesi, Fizik Bölümüen_US
dc.description.abstractThis study deals with the identification of a title compound, 3-[(2-morpholinoethylimino)methyl]benzene-1,2-diol by means of quantum chemical calculations. The optimized molecular structures, vibrational frequencies and corresponding vibrational assignments, thermodynamic properties, charge analyses, nuclear magnetic resonance (NMR) chemical shifts and ultraviolet-visible (UV-vis) spectra of the title molecule in the ground state were evaluated using density functional theory (OFT) with the standard B3LYP/6-311++G(d,p) method and basis set combination for the first time. Theoretical vibrational spectra of the title compound were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The results show that the obtained optimized geometric parameters (bond lengths, bond angles and bond dihedrals) and vibrational frequencies were observed to be in good agreement with the available experimental results. Moreover, the calculations of the electronic spectra, C-13 and H-1 chemical shifts were compared with the experimental ones. Furthermore, we not only simulated the frontier molecular orbitals (FMO) and molecular electrostatic potential (MEP) but also determined the transition states and energy band gaps, as well. It was found that charge analyses supported the evidences of MEP. Infrared intensities and Raman activities were also reported. (C) 2011 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2011.02.057
dc.identifier.endpage271en_US
dc.identifier.issn1386-1425
dc.identifier.issue1en_US
dc.identifier.pmid21454122en_US
dc.identifier.scopus2-s2.0-79955650799en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage263en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2011.02.057
dc.identifier.urihttps://hdl.handle.net/20.500.12491/6946
dc.identifier.volume79en_US
dc.identifier.wosWOS:000290815400039en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorParlak, Cihan
dc.institutionauthorAkdoğan, Mustafa
dc.institutionauthorYıldırım, Gürcan
dc.institutionauthorKaragöz, Nurettin
dc.institutionauthorBudak, Erhan
dc.institutionauthorTerzioğlu, Cabir
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofSpectrochimica Acta Part A-Molecular And Biomolecular Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject3-[(2-Morpholinoethylimino)methyl]benzene-1,2-diolen_US
dc.subjectB3LYPen_US
dc.subjectElectronic Spectraen_US
dc.subjectC-13 and H-1 Chemical Shiftsen_US
dc.subjectFMOen_US
dc.subjectMEPen_US
dc.titleDensity functional theory study on the identification of 3-[(2-morpholinoethylimino)methyl]benzene-1,2-diolen_US
dc.typeArticleen_US

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