A combined QM/MM study of ligand substitution enthalpies in the L2Fe(CO)3, RuCpL2Cl, and RuCp*L2Cl systems

Canadian Journal of Chemistry

Volumn 76, Issue 10, 1998, Pages 1457-1466

  Cavallo, Luigi ^b   Woo, Tom K ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

^b UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

Combined QM MM; Ligand substitutions; Organometallic complexes

Indexed keywords

IRON COMPLEX; ORGANOMETALLIC COMPOUND; RUTHENIUM COMPLEX;

ARTICLE; CHEMICAL BOND; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; DECOMPOSITION; DENSITY; ENTHALPY; LIGAND BINDING; MOLECULAR INTERACTION; REACTION ANALYSIS; STEREOCHEMISTRY; VALIDATION PROCESS;

EID: 0032455811     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v98-169     Document Type: Article

References (35)

1. 1. C.A. Tolman. Chem. Rev. 77, 313 (1977).
2. 2. A.L. Fernandez, A. Prock, and W.P. Giering. Organometallics, 13, 2767 (1994), and refs. therein.
3. 3. C. Li, E.D. Stevens, and S.P. Nolan. Organometallics, 14, 3791 (1995).
4. 4. M.E. Cucullu, L. Luo, S.P. Nolan, P.J. Fagan, N.L. Jones, and J.C. Calabrese. Organometallics, 14, 289 (1995).
5. 5. L. Luo, S.P. Nolan, and P.J. Fagan. Organometallics, 12, 4305 (1995).
6. 6. S.A. Serron, L. Luo, E.D. Stevens, S.P. Nolan, N.L. Jones, and P.J. Fagan. Organometallics, 15, 5209 (1996).
7. 7. (a) T.K. Woo and T. Ziegler. Inorg. Chem. 33, 1857 (1994);
8. (b) K.J. Lee and T.L. Brown. Inorg.Chem. 31, 289 (1992).
9. 8. (a) K. Kitaura and K. Morokuma. Int. J. Quantum Chem. 10, 325 (1976);
10. (b) T. Ziegler, V. Tschinke, and C. Ursenbach. J. Am. Chem. Soc. 109, 4827 (1987).
11. 9. A. Warshel and M. Karplus. J. Am. Chem. Soc. 94, 5612 (1972).
12. 10. M.J. Field, P.A. Bash, and M. Karplus. J. Comput. Chem. 11, 700 (1990).
13. 11. U.C. Singh and P.A. Kollmann. J. Comput. Chem. 7, 718 (1986).
14. 12. F. Maseras and K. Morokuma. J. Comput. Chem. 16, 1170 (1995).
15. 13. T. Matsubara, F. Maseras, N. Koga, and K. Morokuma. J. Phys. Chem. 100, 2573 (1996).
16. 14. L. Deng, T.K. Woo, L. Cavallo, P. Margl, and T. Ziegler. J. Am. Chem. Soc 119, 6177 (1997).
17. 15. E.J. Baerends, D.E. Ellis, and P. Ros. Chem. Phys. 2, 41 (1973).
18. 16. E.J. Baerends and P. Ros. Chem. Phys. B, 52 (1973).
19. 17. W. Ravenek. Algorithms and applications on vector and parallel computers. Elsevier, Amsterdam, The Netherlands. 1987.
20. 18. G. te Velde and E.J. Baerends. J. Comput. Chem. 99, 84 (1992).
21. 19. L. Versluis and T. Ziegler. J. Chem. Phys. 88, 322 (1988).
22. 20. J.G. Snijders, E.J. Baerends, and P. Vernoijs. At. Nucl. Data Tables, 26, 483 (1982).
23. 21. P.Vernoijs, J.G. Snijders, and E.J. Baerends. Slater type basis functions for the whole periodic system internal report (in Dutch) department of theoretical chemistry. Free University, Amsterdam, The Netherlands. 1981.
24. 22. J. Krijn and E.J. Baerends. Fit functions in the HFS method internal report (in Dutch). Department of Theoretical Chemistry, Free University, Amsterdam, The Netherlands. 1984.
25. 23. S.H. Vosko, L. Wilk, and M. Nusair. Can. J. Phys. 58, 1200 (1980).
26. 24. A. Becke. Phys. Rev. A: At. Mol Opt. Phys. 38, 3098 (1988).
27. 25. J.P. Perdew and A. Zunger. Phys. Rev. B: Condens. Matter, 5048 (1981).
28. 26. J.P. Perdew. Phys. Rev. B: Condens. Matter, 33, 8822 (1986).
29. 27. R.R. Sauers. J. Chem. Educ. 73, 114 (1996).
30. 28. G. Guerra, P. Longo, L. Cavallo, P. Corradini, and L. Resconi. J. Am. Chem. Soc. 119, 4394 (1997).
31. 29. W.D. Cornell, P. Cieplak, C.I. Bayly, I.R. Gould, K.M. Merz, Jr., D.M. Ferguson, D.C. Spellmeyer, T. Fox, J.W. Caldwell, and P.A. Kollmann. J. Am. Chem. Soc. 117, 5179 (1995).
32. 30. A.K. Rappé, C.J. Casewit, K.S. Colwell, W.A. Goddard III, and W.M. Skiff. J. Am. Chem. Soc. 114, 10 024 (1992).
33. 31. T.K. Woo, L. Cavallo, and T. Ziegler. Theor. Chem. Acc. In press.
34. 32. J. Bartholomew, A.L. Fernandez, B.A. Lorsbach, M.R. Wilson, A. Prock, and W.P. Giering. Organometallics, 15, 295 (1996).
35. 33. L.E. Manzer and C.A. Tolman. J. Am. Chem. Soc. 97, 1955 (1975).