Comparative density functional study of associative and dissociative mechanisms in the rhodium(I)-catalyzed olefin hydroboration reactions

Organometallics

Volumn 19, Issue 11, 2000, Pages 2097-2107

  Widauer, Christoph ^a   Grützmacher, Hansjörg ^a   Ziegler, Tom ^b  

^a ETH ZURICH   (Switzerland)

^b UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 7244244083     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om9909946     Document Type: Article

References (31)

1. (a) Männig, D.; Nöth, H. Angew. Chem., Int. Ed. Engl. 1985, 24, 878.
2. (b) Burgess, K.; Ohlmeyer, M. J. Chem. Rev. 1991, 91, 1179.
3. (c) Evans, D. A.; Fu, G. C.; Hoveyda, A. H. J. Am. Chem. Soc. 1992, 114, 6671.
4. Evans, D. A.; Fu, G. C.; Anderson, B. A. J. Am. Chem. Soc. 1992, 114, 6679.
5. Burgess, K.; Donk, W. A. v. d.; Westcott, S. A.; Marder, T. B.; Baker, R. T.; Calabrese, J. C. J. Am. Chem. Soc. 1992, 114, 9350.
6. (a) Musaev, D. G.; Mebel, A. M.; Morokuma, K. J. Am. Chem. Soc. 1994, 116, 10693.
7. (b) Dorigo, A. E.; Schleyer, P. v. R. Angew. Chem., Int. Ed. Engl. 1995, 34, 115.
8. (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
9. (b) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 52.
10. Ravenek, W. Algorithms and Applications on Vector and Parallel Computers; Elsevier: Amsterdam, The Netherlands, 1987.
11. te Velde, G.; Baerends, E. J. J. Comput. Chem. 1992, 99, 84.
12. Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
13. (a) Snijders, J. G.; Baerends, E. J.; Vernoijs, P. At. Nucl. Data Tables 1982, 26, 483.
14. (b) Vernoijs, P.; Snijders, J. G.; Baerends, E. J. Slater Type Basis Functions for the Whole Periodic System; Internal Report, Department of Theoretical Chemistry, Free University, Amsterdam, 1981.
15. Krijn, J.; Bearends, E. J. Fit Functions in the HFS Method; Internal Report, Department of Theoretical Chemistry, Free University, Amsterdam, 1984.
16. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
17. Becke, A. Phys. Rev. 1988, 38, 3098.
18. (a) Perdew, J. P.; Zunger, A. Phys. Rev. B 1986, 33, 8822.
19. (b) Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
20. (a) Snijders, J. G.; Baerends, E. J. Mol. Phys. 1978, 36, 1789.
21. (b) Snijders, J. G.; Baerends, E. J.; Ros, P. Mol. Phys. 1979, 38, 1909.
22. 2 bond.
23. Koga, N.; Morokuma, K. J. J. Phys. Chem. 1990, 94, 5454.
24. Hartwig, J. F.; Bhandari, S.; Rablen, P. R. J. Am. Chem. Soc. 1994, 116, 1839.
25. (a) Evans, D. A.; Fu, G. C. J. Org. Chem. 1990, 55, 2280.
26. (b) Westcott, S. A.; Marder, T. B.; Baker, R. T. Organometallics 1993, 12, 975.
27. (a) Brown, J. M.; Lloyd-Jones, G. C. Tetrahedron: Asymmetry 1990, 1, 869.
28. (b) Brown, J. M.; Lloyd, G. C. J. Am. Chem. Soc. 1994, 116, 866.
29. Bergens, S. H.; Noheda, P.; Whelan, J.; Bosnich, B. J. Am. Chem. Soc. 1992, 114, 2128.
30. 2} (6a) even without an activation barrier.
31. 4 and entropy effects are not explicitly included.