Comparison of LANL2DZ and SBKJC Basis Sets, over DFT Calculations of a Typical Half-Sandwich Ruthenium Complex
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Tarih
2022
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Maik Nauka/Interperiodica/Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
As 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.
Açıklama
Anahtar Kelimeler
Dft, Transition Metals, Lanl2dz, Sbkjc
Kaynak
Russian Journal of Physical Chemistry A
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
96
Sayı
14
