Ab initio study of the hydrogen exchange reaction at group 3 and 4 metals in comparison to that at alkali metals

Organometallics

Volumn 15, Issue 17, 1996, Pages 3688-3695

  Neuhaus, Arndt H ^a   Glendening, Eric D ^a   Streitwieser, Andrew ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0011767335     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om960350n     Document Type: Article

References (49)

1. Bercaw, J. E. Pure Appl. Chem. 1990, 62, 1151-1154.
2. Piers, W. E.; Shapiro, P. J.; Bunel, E. E.; Bercaw, J. E. Synlett 1990, 74-84.
3. Watson, P. L.; Parshall, G. W. Ace. Chem. Res. 1985,18, 51-56.
4. Bruno, J. W.; Marks, T. J.; Day, V. W. J. Am. Chem. Soc. 1982, 104, 7357-7360.
5. Bruno, J. W.; Smith, G. M.; Marks, T. J.; Fair, C. K.; Schultz, A. J.; Williams, J. M. J. Am. Chem. Soc. 1986, 108, 40-56.
6. Fendrick, C. M.; Marks. T. J. J. Am. Chem. Soc. 1986, 108, 425-437.
7. Fagan, P. J.; Manriquez, J. M.; Maatta, E. A.; Seyam, A. M.; Marks, T. J. J. Am. Chem. Soc. 1981, 103, 6650-6667.
8. Kaufmann, E.; Schleyer, P. v. R. J. Comput. Chem. 1989, 10, 437.
9. Ziegler, T.; Folga, E.; Berces. A. J. Am. Chem. Soc. 1993, 115, 636-646.
10. Rappe, A. K.; Upton, T. H. J. Am. Chem. Soc. 1992, 114, 7509-7517.
11. Sarasa, J. P.; Poblet, J. M.; Anglada, J.; Caballol, R. Chem. Phys. Lett. 1990, 167, 421-428.
12. Rappe, A. K. Organometallics 1990, 9, 466-475.
13. Rappe, A. K. J. Am. Chem. Soc. 1987, 109, 5605-5613.
14. Rappe, A. K.; Upton, T. H. J. Chem. Phys. 1986, 85, 4400.
15. GAMESS: Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J. Comput. Chem. 1993, 14, 1347.
16. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299-310.
17. For an authoritative review of pseudopotentials in transition-metal compounds see: Frenking, G.; Antes, I.; Böhme, M.; Dapprich, S.; Ehlers, A. W.; Jonas, V.; Neuhaus, A.; Otto, M.; Stegmann, R.; Veldkamp, A.; Vyboishchikov, S. F. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1995; Vol. 7.
18. Roothaan, C. C. J. Rev. Mod. Phys. 1951, 23, 69.
19. Feller, D. F.; Schmidt, M. W.; Ruedenberg, K. J. Am. Chem. Soc. 1982, 104, 960-967.
20. Yarkony, D. R. Chem. Phys. Lett. 1981, 77, 634-635.
21. Lengsfield, B. H., III. J. Chem. Phys. 1980, 73, 382-390.
22. Roos, B. O. In Methods in Computational Molecular Physics; Diercksen, G. H. F., Wilson, S., Eds.; D. Reidel: Dordrecht, The Netherlands, 1983; pp 161-187.
23. Roos, B. O. In Advances in Chemical Physics; Lawley, K. P., Ed.; Wiley-Interscience: New York, 1987; Vol. 69, pp 339-445.
24. Shepard, R. In Advances in Chemical Physics; Lawley, K. P., Ed.; Wiley-Interscience: New York, 1987; Vol. 69, pp 63-200.
25. Schmidt, M. W.; Truong, P. N.; Gordon, M. S. J. Am. Chem. Soc. 1987, 109, 5217-5227.
26. Ruedenberg, K.; Schmidt, M. W.; Dombek, M. M.; Elbert, S. T. Chem. Phys. 1982, 71, 41-49, 51-64, 65-78.
27. Werner, H.-J. In Advances in Chemical Physics; Lawley, K. P., Ed.; Wiley-Interscience: New York, 1987; Vol. 69, pp 1-62.
28. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
29. Shavitt, I. In Methods of Electronic Structure Theory; Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977; Vol. 3, pp 189-276.
30. Langhoff, S. R.; Davidson, E. R. Int. J. Quantum Chem. 1974, 8, 61.
31. Foster, J. P.; Weinhold, F. J. Am. Chem. Soc 1980, 102, 7211.
32. Carpenter, J. E.; Weinhold, F. J. Mol. Struct. 1988, 169, 41.
33. Carpenter, J. E. Ph.D. Thesis, University of Wisconsin, Madison, WI, 1987.
34. Reed, A. E.; Weinhold, F. J. Chem. Phys. 1983, 78, 4066.
35. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735.
36. Weinhold, F.; Carpenter, J. E. The Structure of Small Molecules and Ions; Plenum: New York, 1988.
37. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
38. Reed, A. E.; Weinhold, F. J. Chem. Phys. 1985, 83, 1736.
39. Glendening, E. D.; Streitwieser, A. J. Chem. Phys. 1994, 100, 2900-2909.
40. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
41. Steigerwald, M. L.; Goddard, W. A., III. J. Am. Chem. Soc. 1984, 106, 308.
42. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293.
43. Dunning, T. H. J. Chem. Phys. 1970, 53, 2823.
44. Dunning, T. H. J. Chem. Phys. 1971, 55, 716-723.
45. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648.
46. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036.
47. Ross, R. B.; Powers, J. M.; Atashroo, T.; Ermler, W. C.; Lajohn, L. A.; Christiansen, P. A. J. Chem. Phys. 1990, 93, 6654-6670.
48. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294.
49. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213-222.