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dc.contributor.authorCetin, Sedat
dc.contributor.authorYildirim, Gurcan
dc.contributor.authorParlak, Cihan
dc.contributor.authorAkdogan, Mustafa
dc.contributor.authorTerzioglu, Cabir
dc.date.accessioned2021-06-23T19:27:46Z
dc.date.available2021-06-23T19:27:46Z
dc.date.issued2011
dc.identifier.issn1386-1425
dc.identifier.urihttps://doi.org/10.1016/j.saa.2011.04.015
dc.identifier.urihttps://hdl.handle.net/20.500.12491/6887
dc.descriptionWOS:000293363000025en_US
dc.descriptionPubMed: 21570897en_US
dc.description.abstractThis study presents the identification of a title compound, p-biphenyloxycarbonylphenyl acrylate by means of experimental and theoretical evidences. The spectroscopic properties of the compound were experimentally investigated by Fourier transformation-infrared spectra (in the region 400-4000 cm(-1)) and nuclear magnetic resonance (NMR) chemical shifts (with a frequency of 400 MHz). Moreover, the optimized molecular structures, vibrational frequencies including infrared intensities and Raman activities, corresponding vibrational spectra interpreted with the aid of normal coordinate analysis based on scaled density functional force field, thermodynamic properties, atomic charges and ultraviolet-visible (UV-vis) spectra were analyzed utilizing ab initio Hartree-Fock (HF) and Density Functional Theory (B3LYP) methods at 6-31G(d,p) calculation level. It was found that the vibrational frequencies and chemical shifts obtained were shown to have a good agreement with available experimental results. We not only simulated frontier molecular orbitals (FMO) and molecular electrostatic potential (MEP) but also evaluated the transition state and energy band gap clearly. (C) 2011 Elsevier B.V. All rights reserved.en_US
dc.language.isoengen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectp-Biphenyloxycarbonylphenyl acrylateen_US
dc.subjectIR and NMR spectroscopiesen_US
dc.subjectB3LYPen_US
dc.subjectHFen_US
dc.subjectFMOen_US
dc.subjectMEPen_US
dc.titleExperimental and theoretical studies on the identification of p-biphenyloxycarbonylphenyl acrylateen_US
dc.typearticleen_US
dc.contributor.department[0-Belirlenecek]en_US
dc.contributor.authorID0000-0002-5177-3703en_US
dc.contributor.authorID0000-0002-3944-0367en_US
dc.contributor.institutionauthor[0-Belirlenecek]
dc.identifier.doi10.1016/j.saa.2011.04.015
dc.identifier.volume79en_US
dc.identifier.issue5en_US
dc.identifier.startpage1024en_US
dc.identifier.endpage1033en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.relation.journalSpectrochimica Acta Part A-Molecular And Biomolecular Spectroscopyen_US


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