Theoretical investigations of ?,?,?-trifluoro-3, -p and o-nitrotoluene by means of density functional theory

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dc.authorid0000-0001-8782-4608en_US
dc.authorid0000-0001-9450-6499en_US
dc.authorid0000-0002-0391-5551en_US
dc.authorid0000-0002-5322-963Xen_US
dc.authorid0000-0002-4214-9159en_US
dc.authorid0000-0002-5177-3703en_US
dc.contributor.authorYıldırım, Gürcan
dc.contributor.authorŞenol, Sevim Demirözü
dc.contributor.authorDoğruer, Musa
dc.contributor.authorÖztürk, Özgür
dc.contributor.authorŞenol, Abdulkadir
dc.contributor.authorTaşçı, A. T.
dc.contributor.authorTerzioğlu, Cabir
dc.date.accessioned2021-06-23T19:34:03Z
dc.date.available2021-06-23T19:34:03Z
dc.date.issued2012
dc.departmentBAİBÜ, Fen Edebiyat Fakültesi, Fizik Bölümüen_US
dc.description.abstractThis study reports the optimized molecular structures, vibrational frequencies including Infrared intensities and Raman activities, corresponding vibrational assignments, H-1 and C-13 NMR chemical shifts, the magnitudes of the JCH and JCC coupling constants, Ultraviolet-visible (UV-vis) spectra, thermodynamic properties and atomic charges of the title compounds, alpha,alpha,alpha-trifluoro-3, -p and o-nitrotoluene, in the ground state by means of the 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 were interpreted by normal coordinate analysis based on scaled density functional force field. The results show that the vibrational frequencies and chemical shifts calculated were obtained to be in good agreement with the experimental data. Based on the comparison between experimental results and theoretical data, the calculation level chosen is powerful approach for understanding the identification of all the molecules studied. In addition, not only were frontier molecular orbitals (HOMO and LUMO), molecular electrostatic potential (MEP) and electrostatic potential (ESP) simulated but also the dipole moment, softness, electronegativity, chemical hardness, electrophilicity index, transition state and energy band gap values were predicted. According to the investigations, all compounds were found to be useful to bond metallically and interact intermolecularly; however, the thermodynamic properties confirm that the alpha,alpha,alpha-trifluoro-p-nitrotoluene was more reactive and more polar than the others. (C) 2011 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2011.10.004
dc.identifier.endpage282en_US
dc.identifier.issn1386-1425
dc.identifier.issue1en_US
dc.identifier.pmid22036315en_US
dc.identifier.scopus2-s2.0-81155137680en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage271en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2011.10.004
dc.identifier.urihttps://hdl.handle.net/20.500.12491/7357
dc.identifier.volume85en_US
dc.identifier.wosWOS:000298125700037en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorŞenol, Sevim Demirözü
dc.institutionauthorYıldırım, Gürcan
dc.institutionauthorDoğruer, Musa
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.subjectAlpha,alpha,alpha-Trifluoro-3, -p and o-nitrotolueneen_US
dc.subjectB3LYPen_US
dc.subjectMEPen_US
dc.subjectESPen_US
dc.titleTheoretical investigations of ?,?,?-trifluoro-3, -p and o-nitrotoluene by means of density functional theoryen_US
dc.typeArticleen_US

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