Periodic trends and ligand effects in transition metal dihydrogen complexes: A quasi-relativistic density functional study

Organometallics

Volumn 15, Issue 18, 1996, Pages 3844-3849

  Li, Jian ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000876004     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om950956w     Document Type: Article

References (63)

1. (a) Kubas, G. J.; Ryan, R. R.; Swanson, B. J.; Vergamini, P. J.; Wasserman, H. J. J. Am. Chem. Soc. 1984, 106, 451.
2. (b) Kubas, G. J.; Ryan, R. R.; Wroblewski, D. J. Am. Chem. Soc. 1986, 108, 1339.
3. (c) Kubas, G. J. Acc. Chem. Res. 1988, 21, 120.
4. (d) Kubas, G, J. Comments Inorg. Chem. 1988, 7, 17.
5. (e) Heinekey, D. M.; Oldham, W. J., Jr. Chem. Rev. 1993, 93, 913.
6. (a) Dewar, M. J. S. Bull. Soc. Chim. Fr. 1951, 18, C79.
7. (b) Chatt, J.; Duncanson, L. A. J. Chem. Soc. 1953, 2339.
8. (a) Morris, J. H.; Jessop, P. G. Coord. Chem. Rev. 1992, 121, 155.
9. (b) Crabtree, R. H.; Hamilton, D. G. Adv. Organomet. Chem. 1988, 28, 299.
10. (c) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789.
11. (a) Hay, P. J. Chem. Phys. Lett. 1984, 103, 466.
12. (b) Hay, P. J. J. Am. Chem. Soc. 1987, 109, 705.
13. (c) Kober, E. M.; Hay, P. J. In The challenge of d and f elements, theory and computation; ACS Symposium Series 394; Salahub, D. R., Zerner, M. C., Eds.; American Chemical Society: Washington, DC, 1989.
14. (d) Haynes, G. R.; Martin, R. L.; Hay. P. J. J. Am. Chem. Soc. 1992, 114, 28.
15. (e) Lin, Z.; Hall, M. B. Inorg. Chem. 1991, 30, 2569.
16. (f) Lin, Z.; Hall, M. B. J. Am. Chem. Soc. 1992. 114, 2928.
17. (g) Lin, Z.; Hall, M. B. J. Am. Chem. Soc. 1992, 114, 6102.
18. (h) Lin, Z.; Hall, M. B. Inorg. Chem. 1992, 31, 4262.
19. (i) Lin, Z.; Hall, M. B. Organometallics 1992, 11, 3801.
20. (j) Lin, Z.; Hall, M. B. Organometallics 1993, 12, 4046.
21. (k) Lin, Z.; Hall, M. B. J. Am. Chem. Soc. 1994, 116, 4446.
22. (l) Sargent, A. L.; Hall, M. B.; Guest, M. F. J. Am. Chem. Soc. 1992, 114, 517.
23. (m) Sargent, A. L.; Hall, M. C. Inorg. Chem. 1992, 31, 317.
24. (n) Maseras, F.; Duran, M.; Lledos, A.; Bertran, J. J. Am. Chem. Soc. 1991, 113, 2879.
25. (o) Maseras, F,; Koga, N.; Morokuma, K. J. Am. Chem. Soc. 1993, 115, 8313.
26. (p) Maseras, F.; Li, X.-K.; Koga, N.; Morokuma, K. J. Am. Chem. Soc. 1993, 115, 10974.
27. (q) Pacchioni, G. J. Am. Chem. Soc. 1990, 112, 80.
28. (r) Pacchioni, G.; Bagus, P. S. Rent. Lincei. Sci. Nat. 1991, 2, 3.
29. (s) Craw, J. S.; Backskay, G. B.; Hush, N. S. J. Am. Chem. Soc. 1994, 116, 5937.
30. (t) Dapprich, S.; Frenking, G. Angew. Chem., Int. Ed. Engl. 1995, 34, 354.
31. (u) Bickelhaupt, M.; Baerends, E. J. Inorg. Chem. 1990, 29, 350.
32. (v) Kubas, G. J.; Nelson, J. E.; Bryan, J. C.; Eckert, J.; Wisniewski, L.; Zilm, K. Inorg. Chem. 1994, 33, 2954.
33. Li, J.; Dickson, R. E.; Ziegler, T. J. Am. Chem. Soc., in press.
34. (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
35. (b) Ravenek, W. In Algorithms and applications on vector and parallel computes; te Riele, H. J. J., Dekkar, Th. J., van de Vorst, H. A., Eds.; Elsevier; Amsterdam, 1987.
36. (a) Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483.
37. (b) Vernooijs, P.; Snijders, J. G.; Baerends, E. J. Slater type basis functions for the whole periodic system; Internal report; Free University of Amsterdam: Amsterdam, The Netherlands, 1981.
38. Krijn, J.; Baerends, E. J. Fit functions in the HFS-method; Internal Report (in Dutch); University of Amsterdam: Amsterdam, The Netherlands, 1984.
39. (a) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quant. Chem. 1988, 33, 87.
40. (b) te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99, 84.
41. Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
42. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
43. Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 95, 7401.
44. Beeke, A. J. Chem. Phys. 1986, 84, 4524.
45. Perdew, J. P. Phys. Rev. B 1986, 33, 8822; erratum 1986, 34, 7406.
46. Ziegler, T.; Tschinke, V.; Baerends, E. J.; Snijders, J. G.; Ravenek, W. J. Phys. Chem. 1989, 93, 3050.
47. (a) Snijders, J. G.; Baerends, E. J. Mol. Phys. 1978, 36, 1789.
48. (b) Snijders, J. G.; Baerends, E. J.; Ros, P. Mol. Phys. 1979, 38, 1909.
49. Schreckenbach, G.; Ziegler, T.; Li, J. Int. J. Quant. Chem. 1995, in press.
50. (a) Li, J.; Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1994, 98, 4838.
51. (b) Li, J.; Schreckenbach, G.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 486.
52. (c) Li, J.; Schreckenbach, G.; Ziegler, T. Inorg. Chem. 1995, 34, 3245.
53. (d) Jacobsen, H.; Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1994, 98, 11410.
54. (19)(a) Ziegler, T.; Rauk, A. Theor. Chim. Acta 1977, 46, 1.
55. (b) Baerends, E. J.; Rozendaal, A. NATO ASI 1986, C176, 159.
56. (c) Ziegler, T. NATO ASI 1992, C378, 367.
57. Kubas, G. J.; Burns, C. J.; Eckert, J.; Johnson, S.; Larson, A. C.; Vergamini, P. J.; Unkefer, C. J.; Khalsa, G. R. K.; Jackson, S. A.; Eisenstein, O. J. Am. Chem. Soc. 1993, 115, 569.
58. Khalsa, G. R. K.; Kubas, G. J.; Unkefer, C. J.; Van der Sluys, L. S.; Kubat-Martin, K. A. J. Am. Chem. Soc. 1990, 112, 3855.
59. Gonzalez, A. A.; Zhang, K.; Mukerjee, S. L.; Hoff, C. D.; Khalsa, G. R.; Kubas, G. J. In Bonding energetics in organometallic compounds; ACS Symposium Series 428; Marks, T. J., Ed.; American Chemical Society: Washington, DC, 1990.
60. Morse, J. M.; Parker, G. H.; Burkey, T. J. Organometallics 1989, 8, 2471.
61. Eckert, J.; Kubas, G. J.; Hall, J. H.; Hay, P. J.; Boyle, C. M. J. Am. Chem. Soc. 1990, 112, 2324.
62. (a) Pyykkö, P.; Declaux, J.-P. Acc. Chem. Res. 1979, 12, 276.
63. (b) Schwarz, W. H. E.; van Wezenbeek, E. M.; Baerends, E. J.; Snijders, J. G. J. Phys. B 1989, 22, 1515.