Ab initio Hartree-Fock and density functional theory study on characterization of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indole

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dc.authorid0000-0002-5177-3703en_US
dc.authorid0000-0001-5623-8761
dc.authorid0000-0002-9810-2659
dc.authorid0000-0002-4004-8696
dc.contributor.authorBüyükuslu, Halim
dc.contributor.authorAkdoğan, Mustafa
dc.contributor.authorYıldırım, Gürcan
dc.contributor.authorParlak, Cihan
dc.date.accessioned2021-06-23T19:27:06Z
dc.date.available2021-06-23T19:27:06Z
dc.date.issued2010
dc.departmentBAİBÜ, Fen Edebiyat Fakültesi, Fizik Bölümüen_US
dc.description.abstractThe optimized molecular structures, vibrational frequencies, corresponding vibrational assignments, thermodynamic properties, UV-vis spectra and atomic charges of 3-(5-methylthiazol-2-yldiazeny1)-2-phenyl-1H-indole molecule have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods at 6-31G (d,p) basis set. The obtained bond lengths and bond angles have been seen to be good agreement with the experimental data. After calculated vibrational frequencies have been compared with each other, the correlation coefficient has been determined. Moreover, we have not only simulated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) but also determined the transition state and energy band gap. Infrared intensities and Raman activities have been also reported. (C) 2010 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2010.01.003
dc.identifier.endpage1369en_US
dc.identifier.issn1386-1425
dc.identifier.issue4en_US
dc.identifier.pmid20129819en_US
dc.identifier.scopus2-s2.0-77249164147en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage1362en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2010.01.003
dc.identifier.urihttps://hdl.handle.net/20.500.12491/6736
dc.identifier.volume75en_US
dc.identifier.wosWOS:000276590700030en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorAkdoğan, Mustafa
dc.institutionauthorYıldırım, Gürcan
dc.institutionauthorParlak, Cihan
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.subject3-(5-Methylthiazol-2-yldiazeny1)-2-phenyl-1H-indoleen_US
dc.subjectHFen_US
dc.subjectDFT Methoden_US
dc.titleAb initio Hartree-Fock and density functional theory study on characterization of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indoleen_US
dc.typeArticleen_US

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