Experimental and theoretical studies on the identification of p-biphenyloxycarbonylphenyl acrylate
dc.authorid | 0000-0002-5177-3703 | en_US |
dc.authorid | 0000-0002-3944-0367 | en_US |
dc.authorid | 0000-0002-9810-2659 | |
dc.authorid | 0000-0001-7930-4442 | |
dc.authorid | 0000-0002-4004-8696 | |
dc.contributor.author | Çetin, Sedat | |
dc.contributor.author | Yıldırım, Gürcan | |
dc.contributor.author | Parlak, Cihan | |
dc.contributor.author | Akdoğan, Mustafa | |
dc.contributor.author | Terzioğlu, Cabir | |
dc.date.accessioned | 2021-06-23T19:27:46Z | |
dc.date.available | 2021-06-23T19:27:46Z | |
dc.date.issued | 2011 | |
dc.department | BAİBÜ, Fen Edebiyat Fakültesi, Kimya Bölümü | en_US |
dc.description.abstract | This 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.identifier.doi | 10.1016/j.saa.2011.04.015 | |
dc.identifier.endpage | 1033 | en_US |
dc.identifier.issn | 1386-1425 | |
dc.identifier.issue | 5 | en_US |
dc.identifier.pmid | 21570897 | en_US |
dc.identifier.scopus | 2-s2.0-79960251340 | en_US |
dc.identifier.scopusquality | Q2 | en_US |
dc.identifier.startpage | 1024 | en_US |
dc.identifier.uri | https://doi.org/10.1016/j.saa.2011.04.015 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12491/6887 | |
dc.identifier.volume | 79 | en_US |
dc.identifier.wos | WOS:000293363000025 | en_US |
dc.identifier.wosquality | Q2 | en_US |
dc.indekslendigikaynak | Web of Science | en_US |
dc.indekslendigikaynak | Scopus | en_US |
dc.indekslendigikaynak | PubMed | en_US |
dc.institutionauthor | Çetin, Sedat | |
dc.institutionauthor | Yıldırım, Gürcan | |
dc.institutionauthor | Parlak, Cihan | |
dc.institutionauthor | Akdoğan, Mustafa | |
dc.institutionauthor | Terzioğlu, Cabir | |
dc.language.iso | en | en_US |
dc.publisher | Pergamon-Elsevier Science Ltd | en_US |
dc.relation.ispartof | Spectrochimica Acta Part A-Molecular And Biomolecular Spectroscopy | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | P-Biphenyloxycarbonylphenyl Acrylate | en_US |
dc.subject | IR and NMR Spectroscopies | en_US |
dc.subject | B3LYP | en_US |
dc.subject | HF | en_US |
dc.subject | FMO | en_US |
dc.subject | MEP | en_US |
dc.title | Experimental and theoretical studies on the identification of p-biphenyloxycarbonylphenyl acrylate | en_US |
dc.type | Article | en_US |
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