A characterization study on 2,6-dimethyl-4-nitropyridine N-oxide by density functional theory calculations

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dc.authorid0000-0002-9190-4800en_US
dc.authorid0000-0002-5177-3703en_US
dc.authorid0000-0002-9250-0293en_US
dc.contributor.authorYıldırım, Gürcan
dc.contributor.authorZalaoğlu, Yusuf
dc.contributor.authorKırılmış, Cumhur
dc.contributor.authorKoca, Murat
dc.contributor.authorTerzioğlu, Cabir
dc.date.accessioned2021-06-23T19:27:37Z
dc.date.available2021-06-23T19:27:37Z
dc.date.issued2011
dc.departmentBAİBÜ, Fen Edebiyat Fakültesi, Fizik Bölümüen_US
dc.description.abstractThis study deals with the identification of a title compound, 2,6-dimethyl-4-nitropyridine N-oxide by means of theoretical calculations. The optimized molecular structures, vibrational frequencies, corresponding vibrational assignments, thermodynamic properties and atomic charges of the title compound in the ground state were evaluated using density functional theory (DFT) with the standard B3LYP/6-311G(d,p) method and basis set combination for the first time. Theoretical vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The results show that the optimized geometric parameters (bond lengths and bond angles) and vibrational frequencies were observed to be in good agreement with the available experimental results. Based on the results of comparison between experimental results and theoretical data, the chosen calculation level is powerful approach for understanding the molecular structures and vibrational spectra of the 2,6-dimethyl-4-nitropyridine N-oxide. Moreover, we not only simulated frontier molecular orbitals (FMO) and molecular electrostatic potential (MEP) but also determined the transition state and energy band gap. Based on the investigations, the title compound is found to be useful to bond metallically and interact intermolecularly. Infrared intensities and Raman activities were also reported. (C) 2011 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2011.05.056
dc.identifier.endpage110en_US
dc.identifier.issn1386-1425
dc.identifier.issue1en_US
dc.identifier.pmid21723183en_US
dc.identifier.scopus2-s2.0-80052918843en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage104en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2011.05.056
dc.identifier.urihttps://hdl.handle.net/20.500.12491/6857
dc.identifier.volume81en_US
dc.identifier.wosWOS:000296675000016en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorYıldırım, Gürcan
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.subject2,6-Dimethyl-4-nitropyridine N-oxideen_US
dc.subjectB3LYPen_US
dc.subjectPEDen_US
dc.subjectFMOen_US
dc.subjectMEPen_US
dc.titleA characterization study on 2,6-dimethyl-4-nitropyridine N-oxide by density functional theory calculationsen_US
dc.typeArticleen_US

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