Density Functional Theory Study of the d10 Series (H 3P)3M(η1-SO2) and (Me nPh3-nP)3M(η1-SO2) (M = Ni, Pd, Pt; n = 0-3): SO2 Pyramidality and M-S Bond Dissociation Energies

Inorganic Chemistry

Volumn 43, Issue 3, 2004, Pages 1116-1121

  Brust, Daniel J ^a   Gilbert, Thomas M ^a  

^a NORTHERN ILLINOIS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

METAL COMPLEX; NICKEL COMPLEX; PALLADIUM COMPLEX; PHOSPHINE DERIVATIVE; PLATINUM COMPLEX;

ARTICLE; CALCULATION; CATALYST; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ENERGY; QUANTUM MECHANICS;

EID: 0842347801     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic030229q     Document Type: Article

References (36)

1. Levison, J. J.; Robinson, S. D. J. Chem. Soc., Dalton Trans. 1972, 2013-2017.
2. Moody, D. C.; Ryan, R. R. Inorg. Chem. 1979, 18, 223-227.
3. Ryan, R. R.; Kubas, G. J.; Moody, D. C.; Eller, P G. Struct. Bonding 1981, 46, 47-100.
4. (a) Schimmelpfennig, U.; Kalähne, R.; Schleintz, K. D.; Wenschuh, E. Z. Anorg. Allg. Chem. 1991, 603, 21-24.
5. (b) Hoffmann, T.; Hoffmann, H.; Karabit, M.; Zdunneck, P.; Wenschuh, E.; Reinhold; J.; Schüler, M. Z. Anorg. Allg. Chem. 1988, 565, 91-105.
6. Sieler, J.; Peters, K.; Wenschuh, E.; Hoffmann, T. Z. Anorg. Allg. Chem. 1987, 549, 171-176.
7. Reinhold, J.; Schüler, M.; Sieler, J.; Hoffmann, T.; Wenschuh, E. Z. Chem. 1988, 28, 74-75.
8. Sakaki, S.; Sato, H.; Imai, Y.; Morokuma, K.; Ohkubo, K. Inorg. Chem. 1985, 24, 4538-4544.
9. (a) Retzer, H. J.; Gilbert, T. M. Inorg. Chem. 2003, 42, 7207-7218.
10. (b) Gilbert, T. M., to be published.
11. Amsterdam Density Functional program, Division of Theoretical Chemistry, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands; http://www.scm.com.
12. (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41-51.
13. (b) Baerends, E. J.; Ros, P. Chem. Phys. 1973, 2, 52-59.
14. Ravenek, W. In Algorithms and Applications on Vector and Parallel Computers; te Riele, H. J. J., Dekker, T. J., van de Horst. H. A., Eds.; Elsevier: Amsterdam, The Netherlands. 1987.
15. (a) te Velde, G.; Baerends, E. J. J. Comput. Chem. 1992, 99, 84-98.
16. (b) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87-113.
17. Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322-328.
18. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
19. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6687.
20. Snijders, J. G.; Baerends, E. J.; Ros, P. Mol. Phys. 1979, 38, 1909-1929.
21. Van Lenthe, E.; van Leeuwen, R.; Baerends, E. J.; Snijders, J. G. Int. J. Quantum Chem. 1996, 57, 281.
22. Clark, M.; Cramer, R. D., III; Van Opdenbosch, N. J. Comput. Chem. 1989, 10, 982-1012.
23. Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A., III; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024-10035.
24. 2) are 1.825 and 1.840 Å, respectively; the corresponding experimental values are 1.836(7) and 1.818(5) Å
25. int value and differs from the "true" BDE in Table 4.
26. 6, available from http://www.scm.com.
27. (a) Diefenbach, A.; Bickelhaupt, F. M.; Frenking, G. J. Am. Chem. Soc. 2000, 122, 6449-6458.
28. (b) Szilagyi, R.; Frenking, G. Organometallics 1997, 16, 4807-4815.
29. (c) Ziegler, T. Can. J. Chem. 1995. 73, 743-761.
30. (d) Ziegler, T. Chem. Rev. 1991, 91, 651-667.
31. (e) Ziegler, T. In Metal-Ligand Interactions: from Atoms to Clusters to Surfaces; Salahub, D. R., Russo, N., Eds.; Kluwer: The Netherlands, 1992, 367-396.
32. Ziegler, T. J. Chem. Soc., Dalton Trans. 2002, 642-652.
33. Rodriguez, J. A.; Hrbek, J. Acc. Chem. Res. 1999, 32, 719-728.
34. Lin, X.; Hass, K. C.; Schneider, W. F.; Trout, B. L. J. Phys. Chem. B 2002, 106, 12575-12583.
35. -1.
36. -1.