Characterization of pentacarbonyl(4-methylpyridine)chromium(0) complex using density functional theory (DFT) and Hartree-Fock (HF) computational methods

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dc.authorid0000-0003-1790-6143
dc.authorid0000-0002-7585-0136
dc.contributor.authorMorkan, İzzet Amour
dc.contributor.authorMorkan, Ayse Uztetik
dc.date.accessioned2021-06-23T19:27:46Z
dc.date.available2021-06-23T19:27:46Z
dc.date.issued2011
dc.departmentBAİBÜ, Fen Edebiyat Fakültesi, Kimya Bölümüen_US
dc.description.abstractThe optimized molecular structure, atomic charges, vibrational frequencies, thermodynamic properties, nuclear magnetic resonance (NMR) and ultraviolet-visible (UV-Vis) spectral data of pentacarbonyl(4methylpyridine)chromium(0) complex have been investigated by performing ab initio Hartree-Fock (HF) and density functional theory, B3LYP. B3PW91 and BE1PBE methods with 6-311G, 6-311+G(3d,3p) and 6-31G(d,p) basis set. The calculated NMR data at 6-311G basis set, vibrational frequencies at 6-311+G(3d,3p) basis set and the optimized geometric bond lengths and bond angles at 6-31G(d,p) basis set are in good agreement with the corresponding experimental values. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been simulated. In addition, the transition state and energy band gap and infrared intensities have also been reported. (C) 2011 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2011.05.042
dc.identifier.endpage1721en_US
dc.identifier.issn1386-1425
dc.identifier.issue5en_US
dc.identifier.pmid21664863en_US
dc.identifier.scopus2-s2.0-79960248765en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage1715en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2011.05.042
dc.identifier.urihttps://hdl.handle.net/20.500.12491/6888
dc.identifier.volume79en_US
dc.identifier.wosWOS:000293363000128en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorMorkan, İzzet Amour
dc.institutionauthorMorkan, Ayse Uztetik
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.subjectFT-IRen_US
dc.subjectNMRen_US
dc.subjectDFTen_US
dc.subjectHFen_US
dc.subjectPentacarbonyl(4-methylpyridine)chromiumen_US
dc.titleCharacterization of pentacarbonyl(4-methylpyridine)chromium(0) complex using density functional theory (DFT) and Hartree-Fock (HF) computational methodsen_US
dc.typeArticleen_US

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