Molecular Structure and TD-DFT Study of the Xylene Isomers

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dc.contributor.authorKepceoglu, Abdullah
dc.contributor.authorGundogdu, Yasemin
dc.contributor.authorDereli, Omer
dc.contributor.authorKilic, Hamdi Sukur
dc.date.accessioned2024-02-23T14:49:15Z
dc.date.available2024-02-23T14:49:15Z
dc.date.issued2019
dc.departmentNEÜen_US
dc.description.abstractIn this work, we have investigated the xylene isomers in concepts of vertical and adiabatic ionization energy parameters and molecular orbital (HOMO-1, HOMO/SOMO, LUMO, LUMO+1) energies of the neutrals and singly charged cation radicals. As a first step of the calculations, conformational analysis has been performed for all isomers using the semi-empirical method with PM3 core type Hamiltonian. Geometry optimization and frequency calculations were performed by using Density Functional Theory (DFT) with Becke, three-parameter, Lee-Yang-Parr (B3LYP) exchange-correlation functional and 6-311++G(d,p) basis sets. UV-Vis electronic spectra of the neutral xylene isomers were calculated by using the TD-DFT method with cam-B3LYP functional and 6-311++G(2d,2p) basis set.en_US
dc.description.sponsorshipScientific Research Projects Coordinator office of Selcuk University [14201085]; Scientific and Technical Research Council of Turkey (TUBITAK) [1649B031405880]en_US
dc.description.sponsorshipAuthors kindly would like to thank, Scientific Research Projects Coordinator office of Selcuk University for financial support via Project Number: 14201085 and Scientific and Technical Research Council of Turkey (TUBITAK) for financial support via Grant No: 1649B031405880.en_US
dc.identifier.endpage308en_US
dc.identifier.issn2147-1762
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage300en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12452/18070
dc.identifier.volume32en_US
dc.identifier.wosWOS:000460061400022en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherGazi Univen_US
dc.relation.ispartofGazi University Journal Of Scienceen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectTd-Dften_US
dc.subjectConformational Analysisen_US
dc.subjectUv-Visen_US
dc.subjectXyleneen_US
dc.titleMolecular Structure and TD-DFT Study of the Xylene Isomersen_US
dc.typeArticleen_US

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