Comparison of LANL2DZ and SBKJC Basis Sets, over DFT Calculations of a Typical Half-Sandwich Ruthenium Complex

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dc.contributor.authorBinbay, Nil Ertekin
dc.date.accessioned2024-04-24T17:11:53Z
dc.date.available2024-04-24T17:11:53Z
dc.date.issued2022
dc.departmentDicle Üniversitesien_US
dc.description.abstractAs number of computational studies related transition metals have been increasing, the LANL2DZ basis set become one of the most popular basis set for transition metal complexes among others. The reason for that is mostly because it is highly precedented. Here, the performances of LANL2DZ and SBKJC basis sets compared, over DFT calculations of chloro-[1-methyl-4-(propan-2-yl) benzene]-[2-(3-methyl-1H-pyrazol-1-yl)-1,3-benzothiazole]-ruthenium(ii), which is a typical transition metal complex, that shows typical half-sandwich piano stool geometry. The structural parameters of the molecule have been calculated by deploying two basis sets separately, and then the results have compared with corresponding X-ray data. It is showed that, SBKJC basis set have performed better than LANL2DZ basis set.en_US
dc.identifier.doi10.1134/S0036024423020188
dc.identifier.endpage3169en_US
dc.identifier.issn0036-0244
dc.identifier.issn1531-863X
dc.identifier.issue14en_US
dc.identifier.scopus2-s2.0-85150968493
dc.identifier.scopusqualityQ4
dc.identifier.startpage3161en_US
dc.identifier.urihttps://doi.org/10.1134/S0036024423020188
dc.identifier.urihttps://hdl.handle.net/11468/17767
dc.identifier.volume96en_US
dc.identifier.wosWOS:000984129900011
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoenen_US
dc.publisherMaik Nauka/Interperiodica/Springeren_US
dc.relation.ispartofRussian Journal of Physical Chemistry A
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDften_US
dc.subjectTransition Metalsen_US
dc.subjectLanl2dzen_US
dc.subjectSbkjcen_US
dc.titleComparison of LANL2DZ and SBKJC Basis Sets, over DFT Calculations of a Typical Half-Sandwich Ruthenium Complexen_US
dc.titleComparison of LANL2DZ and SBKJC Basis Sets, over DFT Calculations of a Typical Half-Sandwich Ruthenium Complex
dc.typeArticleen_US

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