A Comparative DFT Study for Ruthenium

Year 2020, Volume: 7 Issue: 2, 351 - 360, 23.06.2020

Nil Ertekin Binbay

https://doi.org/10.18596/jotcsa.568062

Abstract

Here, a comparative DFT study of a transition metal
complex, (pentamethylcyclopentadienyl) (diisopropylmethylphosphine) (chloro)
(trichlorosilyl) rutheniumhydride, is reported. The molecule contains a Ruthenium
(Ru) atom, which is hard to be handled computationally, just like other
transition metals. Every calculation had started from the same point in state
space (exact same atomic configurations of the molecule), and used the same
computational resources (same software and hardware with same parameters), but
five different basis sets; those are, Sapporo Non Relativistic SPK DZP, SBKJ,
3-21G, STO3G and STO6G. Molecule have been optimised for five times with these
basis sets. Results have been compared to X-RAY data of the molecule to reveal
the performances of these five approximation methods about handling a molecule
that contains a transition metal like Ruthenium. It has been found that,
unexpectedly, a computationally cheaper method has won the competition and has
shown best performance among the others. 

Keywords

SBKJ, 3-21G, STO-6G, Ruthenium

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