Comparative dft study of a ruthenium complex
Yükleniyor...
Tarih
2020
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Turkish Chemical Society
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
A 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.
Açıklama
Anahtar Kelimeler
3-21G, DFT, Ruthenium, SBKJ, STO-6G
Kaynak
Journal of the Turkish Chemical Society, Section A: Chemistry
WoS Q Değeri
Scopus Q Değeri
Q3
Cilt
7
Sayı
2
Künye
Binbay, N. E. (2020). Comparative dft study of a ruthenium complex. Journal of the Turkish Chemical Society, Section A: Chemistry, 7(2), 351-360.
