A Comparative DFT Study for Ruthenium

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

References

1. 1. Hohenberg P, Kohn W. Phys. Rev. 1964; 136: B864.
2. 2. Kohn W, Sham L J. Phys. Rev. 1965; 140: A1133.
3. 3. Harvey J N. Annu. Rep. Prog. Chem., Sect. C: Phys. Chem. 2006; 102: 203.
4. 4. Fey N, Ridgway B M, Jover J, McMullin C L, Harvey J N, Dalton Trans. 2011; 40: 11184.
5. 5. Chermette H. Coord. Chem. ReV. 1998; 178: 699.
6. 6. Dykstra C E, Frending G, Kim K S, Scuseria G E, Editors. Theory and Applications of Computational Chemistry: The First Forty Years. Amsterdam: Elsevier; 2005, 1336 p. ISBN: 9780444517197.
7. 7. Davidson E R. Chem. ReV. 2000; 100: 351.
8. 8. Zhao Y, Truhlar D G. J. Chem. Phys. 2006: 124.

9. 9. Schultz N E, Zhao Y, Truhlar D G. J. Phys. Chem. A. 2005; 109: 11127.
10. 10. Furche F, Perdew J P J. Chem. Phys. 2006; 124: 044103.
11. 11. Kameno Y, Ikeda A, Nakao Y, Sato H, Sakaki S. J. Phys. Chem. A. 2005; 109: 8055.
12. 12. Osipov A L, Gerdov S M, Kuzmina L G, Howard J A K, Nikonov G I. Organometallics. 2005; 24: 577-602.
13. 13. Schmidt M W, Baldridge K K, Boatz J A, Elbert S T, Gordon M S, Jensen J J, Koseki S, Matsunaga N, Nguyen K A, Su S, Windus T L, Dupuis M, Montgomery J A. J. Comput. Chem. 1993; 14: 1347-1363.
14. 14. Yanai T, Tew D P, Handy N C. Chemical Physics Letters. 2004; Vol 393, Issues 1-3: pages 51-57.
15. 15. Stevens W J, Krauss M, Bash H, Jasien P G. Can. J. Chem. 1992; 70: 612.
16. 16. Binkley J S, Pople J A, Hehre W J. Self-Consistent Molecular Orbital Methods. 21. Small Split-Valence Basis Sets for First-Row Elements. J. Amer. Chem. Soc. 1980; 102: 939.
17. 17. Hehre W J, Stewart R F, Pople J A. J. Chem. Phys. 1969; 51: 2657.
18. 18. Collins J B, Schleyer P V R, Binkley J S, Pople J A. Self-Consistent Molecular Orbital Methods. 17. Geometries and binding energies of second-row molecules. A comparison of three basis sets. J. Chem. Phys. 1976; 64: 5142.
19. 19. Gordon M S, Binkley J S, Pople J A, Pietro W J, Hehre W J. Self-Consistent Molecular-Orbital Methods. 22: Small Split-Valence Basis Sets for Second-Row Elements. J. Amer. Chem. Soc. 1982; 104: 2797.