Comparative dft study of a ruthenium complex

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dc.authorid0000-0002-2488-0378en_US
dc.contributor.authorBinbay, Nil Ertekin
dc.date.accessioned2021-08-09T07:53:04Z
dc.date.available2021-08-09T07:53:04Z
dc.date.issued2020en_US
dc.departmentDicle Üniversitesi, Diyarbakır Teknik Bilimler Meslek Yüksekokulu, Elektronik ve Otomasyon Bölümüen_US
dc.description.abstractA comparative density functional theory (DFT) study of the Ruthenium complex (pentamethylcyclopentadienyl)(diisopropylmethylphosphine)(chloro)(trichlorosilyl)ruthenium hydride is reported. The molecule contains a ruthenium (Ru) atom, which, like other transition metals, is computationally difficult to handle due to the near degeneracy of their electronic states. Calculations were carried out in the gas phase using GAMESS software (the General Atomic and Molecular Electronic Structure System), which is an ab-initio quantum chemistry package. Five different basis sets were used, namely: Sapporo non-relativistic SPK DZP, SBKJ, 3-21G, STO3G, and STO6G. The molecule was optimized in quintuplicate with each of the basis sets. The computational results were compared with real X-ray data to assess how well the basis sets worked for a molecule containing a transition metal such as ruthenium. As the most computationally expensive basis set, the Sapporo non-relativistic SPK DZP was expected to give the most accurate results. However, unexpectedly, 3-21G, a computationally cheaper basis set, exhibited the best performance.en_US
dc.identifier.citationBinbay, N. E. (2020). Comparative dft study of a ruthenium complex. Journal of the Turkish Chemical Society, Section A: Chemistry, 7(2), 351-360.en_US
dc.identifier.doi10.18596/jotcsa.568062
dc.identifier.endpage360en_US
dc.identifier.issn2149-0120
dc.identifier.issue2en_US
dc.identifier.scopus2-s2.0-85090753980
dc.identifier.scopusqualityQ3
dc.identifier.startpage351en_US
dc.identifier.trdizinid395772
dc.identifier.urihttps://dergipark.org.tr/en/pub/jotcsa/issue/52506/568062
dc.identifier.urihttps://hdl.handle.net/11468/7268
dc.identifier.urihttps://search.trdizin.gov.tr/yayin/detay/395772
dc.identifier.volume7en_US
dc.indekslendigikaynakScopus
dc.indekslendigikaynakTR-Dizin
dc.institutionauthorBinbay, Nil Ertekin
dc.language.isoenen_US
dc.publisherTurkish Chemical Societyen_US
dc.relation.ispartofJournal of the Turkish Chemical Society, Section A: Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subject3-21Gen_US
dc.subjectDFTen_US
dc.subjectRutheniumen_US
dc.subjectSBKJen_US
dc.subjectSTO-6Gen_US
dc.titleComparative dft study of a ruthenium complexen_US
dc.titleComparative dft study of a ruthenium complex
dc.typeArticleen_US

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