Molecular Structure and TD-DFT Study of the Xylene Isomers

Basit Öğe Kaydı
dc.contributor.authorKepceoglu, Abdullah
dc.contributor.authorGundogdu, Yasemin
dc.contributor.authorDereli, Omer
dc.contributor.authorKilic, Hamdi Sukur
dc.date.accessioned2020-03-26T20:15:16Z
dc.date.available2020-03-26T20:15:16Z
dc.date.issued2019
dc.departmentSelçuk Üniversitesi, Fen Fakültesi, Fizik Bölümüen_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)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (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.citationKepceoglu, A., Gundogdu, Y., Dereli, O., Kılıc, H.S. (2019). Molecular Structure and TD-DFT Study of the Xylene Isomers. Gazi Universty Journal Of Science, 32(1), 300-308.
dc.identifier.endpage308en_US
dc.identifier.issn2147-1762en_US
dc.identifier.issue1en_US
dc.identifier.pmid#YOKen_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage300en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12395/38009
dc.identifier.volume32en_US
dc.identifier.wosWOS:000460061400022en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakTR-Dizinen_US
dc.institutionauthorKepceoglu, Abdullah
dc.institutionauthorGundogdu, Yasemin
dc.institutionauthorKilic, Hamdi Sukur
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/openAccessen_US
dc.selcuk20240510_oaigen_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

Dosyalar

Orijinal paket
Listeleniyor 1 - 1 / 1
Küçük Resim
İsim:
abdullah.pdf
Boyut:
943.84 KB
Biçim:
Adobe Portable Document Format
Açıklama:
Full Text Access
İndir

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Fizik/Makale Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu
TR-Dizin İndeksli Yayınlar Koleksiyonu