A theoretical study of the reaction H2 + Fe(CO)4 ⇌ H2Fe(CO)4

Journal of Physical Chemistry A

Volumn 101, Issue 12, 1997, Pages 2358-2363

  Wang, Wenhua ^a   Weitz, Eric ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000427547     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp964090z     Document Type: Article

References (83)

1. Veillard, A. Chem. Rev. 1991, 91, 743.
2. Salahub, D. R.; Zerner, M. C., Eds. The Challenge of d and f Electrons. Theory and Computation; ACS Symposium Series 394; American Chemical Society: Washington, DC, 1989.
3. Lüthi, H. P.; Siegbahn, P. E. M.; Almlöf, J. J. Phys. Chem. 1985, 89, 2156.
4. Barnes, L. A.; Rosi, M.; Bauschlicher, C. W. J. Chem. Phys. 1991, 94, 2031.
5. (a) Ehlers, A. W.; Frenking, G. J. Am. Chem. Soc. 1994, 116, 1514.
6. (b) Ehlers, A. W.; Frenking, G. Organometallics 1995, 14, 423.
7. (c) Dapprich, S.; Frenking, G. Angew. Chem., Int. Ed. Engl. 1995, 34, 354.
8. (d) Ehlers, A. W.; Dapprich, S.; Vyboishchikov, S. F.; Frenking, G. Organometallics 1996, 15, 105.
9. Blomberg, M. R. A.; Siegbahn, P. E. M.; Lee, T. J.; Rendell, A. P.; Rice, J. E. J. Chem. Phys. 1991, 95, 5898.
10. Barnes, L. A.; Liu, B.; Lindh, R. J. Chem. Phys. 1993, 98, 3978.
11. Persson, B. J.; Roos, B. O.; Pierloot, K. J. Chem. Phys. 1994, 101, 6810.
12. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864.
13. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
14. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University: New York, 1988.
15. (a) Ziegler, T. Chem. Rev. 1991, 91, 651.
16. (b) Ziegler, T.; Tschinke, V. In Density Functional Methods in Chemistry; Labanowski, J. K., Andzelm, J. W., Eds.; Springer-Verlag: New York, 1991.
17. (c) Fan, L.; Ziegler, T. In Density Functional Theory of Molecules, Clusters, and Solids; Ellis, D. E, Ed.; Kluwer Academic: Dordrecht, The Netherlands, 1995.
18. Li, J.; Schreckenbach, G.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 486.
19. Jonas, V.; Thiel, W. J. Chem. Phys. 1995, 102, 8474.
20. Delley, B.; Wrinn, M.; Lüthi, H. P. J. Chem. Phys. 1994, 100, 5785.
21. (a) Ricca, A.; Bauschlicher, C. W. J. Phys. Chem. 1994, 98, 12899.
22. (b) Ricca, A.; Bauschlicher, C. W. J. Phys. Chem. 1995, 99, 5922.
23. Furet, E.; Weber, J. Theor. Chim. Acta 1995, 91, 157.
24. Eriksson, L. A.; Pettersson, L. G. M.; Siegbahn, P. E. M.; Wahlgren, U. J. Chem. Phys. 1995, 102, 872.
25. Ricca, A.; Bauschlicher, C. W. Theor. Chim. Acta 1995, 92, 123.
26. (a) Collman, J. P.; Hegedus, L. S.; Norton, J. R.; Finke, R. G. Principles and Applications of Organotransition Metal Chemistry; Univrsity Science Books: Mill Valley, CA, 1987.
27. (b) Crabtree, R. H. The Organometallic Chemistry of the Transition Metals; Wiley: New York, 1994.
28. (c) Parshall, G. W.; Ittel, S. D. Homogeneous Catalysis; Wiley: New York, 1992.
29. See, e.g.: (a) Saillard, T.-Y.; Hoffmann, R. J. Am. Chem. Soc. 1984, 106, 2006. (b) Hay, P. J. J. Am. Chem. Soc. 1987, 109, 705. (c) Jean, Y.; Eisenstein, O.; Volatron, F.; Maouche, B.; Sefta, F. J. Am. Chem. Soc. 1986, 108, 6587. (d) Sargent, A. L.; Hall, M. B.; Guest, M. F. J. Am. Chem. Soc. 1992, 114, 517. (e) Musaev, D. G.; Morokuma, K. J. Am. Chem. Soc. 1995, 117, 799. (f) Abu-Hasanayn, F.; Goldman, A. S.; Krogh-Jesperson, K. J. Phys. Chem. 1993, 97, 5890.
30. See, e.g.: (a) Saillard, T.-Y.; Hoffmann, R. J. Am. Chem. Soc. 1984, 106, 2006. (b) Hay, P. J. J. Am. Chem. Soc. 1987, 109, 705. (c) Jean, Y.; Eisenstein, O.; Volatron, F.; Maouche, B.; Sefta, F. J. Am. Chem. Soc. 1986, 108, 6587. (d) Sargent, A. L.; Hall, M. B.; Guest, M. F. J. Am. Chem. Soc. 1992, 114, 517. (e) Musaev, D. G.; Morokuma, K. J. Am. Chem. Soc. 1995, 117, 799. (f) Abu-Hasanayn, F.; Goldman, A. S.; Krogh-Jesperson, K. J. Phys. Chem. 1993, 97, 5890.
31. See, e.g.: (a) Saillard, T.-Y.; Hoffmann, R. J. Am. Chem. Soc. 1984, 106, 2006. (b) Hay, P. J. J. Am. Chem. Soc. 1987, 109, 705. (c) Jean, Y.; Eisenstein, O.; Volatron, F.; Maouche, B.; Sefta, F. J. Am. Chem. Soc. 1986, 108, 6587. (d) Sargent, A. L.; Hall, M. B.; Guest, M. F. J. Am. Chem. Soc. 1992, 114, 517. (e) Musaev, D. G.; Morokuma, K. J. Am. Chem. Soc. 1995, 117, 799. (f) Abu-Hasanayn, F.; Goldman, A. S.; Krogh-Jesperson, K. J. Phys. Chem. 1993, 97, 5890.
32. See, e.g.: (a) Saillard, T.-Y.; Hoffmann, R. J. Am. Chem. Soc. 1984, 106, 2006. (b) Hay, P. J. J. Am. Chem. Soc. 1987, 109, 705. (c) Jean, Y.; Eisenstein, O.; Volatron, F.; Maouche, B.; Sefta, F. J. Am. Chem. Soc. 1986, 108, 6587. (d) Sargent, A. L.; Hall, M. B.; Guest, M. F. J. Am. Chem. Soc. 1992, 114, 517. (e) Musaev, D. G.; Morokuma, K. J. Am. Chem. Soc. 1995, 117, 799. (f) Abu-Hasanayn, F.; Goldman, A. S.; Krogh-Jesperson, K. J. Phys. Chem. 1993, 97, 5890.
33. See, e.g.: (a) Saillard, T.-Y.; Hoffmann, R. J. Am. Chem. Soc. 1984, 106, 2006. (b) Hay, P. J. J. Am. Chem. Soc. 1987, 109, 705. (c) Jean, Y.; Eisenstein, O.; Volatron, F.; Maouche, B.; Sefta, F. J. Am. Chem. Soc. 1986, 108, 6587. (d) Sargent, A. L.; Hall, M. B.; Guest, M. F. J. Am. Chem. Soc. 1992, 114, 517. (e) Musaev, D. G.; Morokuma, K. J. Am. Chem. Soc. 1995, 117, 799. (f) Abu-Hasanayn, F.; Goldman, A. S.; Krogh-Jesperson, K. J. Phys. Chem. 1993, 97, 5890.
34. See, e.g.: (a) Saillard, T.-Y.; Hoffmann, R. J. Am. Chem. Soc. 1984, 106, 2006. (b) Hay, P. J. J. Am. Chem. Soc. 1987, 109, 705. (c) Jean, Y.; Eisenstein, O.; Volatron, F.; Maouche, B.; Sefta, F. J. Am. Chem. Soc. 1986, 108, 6587. (d) Sargent, A. L.; Hall, M. B.; Guest, M. F. J. Am. Chem. Soc. 1992, 114, 517. (e) Musaev, D. G.; Morokuma, K. J. Am. Chem. Soc. 1995, 117, 799. (f) Abu-Hasanayn, F.; Goldman, A. S.; Krogh-Jesperson, K. J. Phys. Chem. 1993, 97, 5890.
35. Wang, W.; Narducci, A.; House, P.; Weitz, E. J. Am. Chem. Soc. 1996, 118, 8654
36. For a recent review, see: Poliakoff, M.; Weitz, E. Acc. Chem. Res. 1987, 20, 408.
37. McNeill, E. A.; Scholer, F. R. J. Am. Chem. Soc. 1977, 99, 6243.
38. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
39. (a) Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724.
40. (b) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
41. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033.
42. Hay, P. J. J. Chem. Phys. 1977, 66, 4377.
43. Hariharan, P. C.; Pople, J. A. Chem. Phys. Lett. 1980, 66, 217.
44. Rappe, A. K.; Smedley, T. A.; Goddard, W. A. J. Phys. Chem. 1981, 85, 2607.
45. Ehlers, A. W.; Böhme, M.; Dapprich, S.; Gobbi, A.; Höllwarth, A.; Jonas, V.; Köhler, K. F.; Stegmann, R.; Veldkamp, A.; Frenking, G. Chem. Phys. Lett. 1993, 208, 111.
46. Dunning, T. H. J. Chem. Phys. 1971, 55, 716.
47. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
48. Perdew, J. P. Phvs. Rev. B 1986, 33, 8822.
49. (a) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
50. (b) Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.
51. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
52. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
53. (a) Roothaan, C. C. J. Rev. Mod. Phys. 1951, 23, 69.
54. (b) Pople, J. A.; Nesbet, R. K. J. Chem. Phys. 1954, 22, 571.
55. Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557.
56. Schlegel, H. B. J. Comput. Chem. 1982, 3, 214.
57. Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int. J. Quantum Chem. Symp. 1979, 13, 225.
58. Gaussian 94, Rev. B.l: Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian, Inc., Pittsburgh, PA, 1995.
59. Gaussian 92, Rev. E.l; Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian, Inc., Pittsburgh, PA, 1992.
60. (a) Beagley, B.; Schmidling, D. G. J. Mol. Struct. 1974, 22, 466.
61. (b) Braga, D.; Grepioni, F.; Orpen, A. G. Organometallics 1993, 12, 1481.
62. Poliakoff, M.; Turner, J. J. J. Chem. Soc., Dalton Trans. 1974, 2276.
63. Barton, T. J.; Grinter, R.; Thomson, A. J.; Davies, B.; Poliakoff, M. J. Chem. Soc., Chem. Commun. 1977, 841.
64. (a) Seder, T. A.; Ouderkirk, A. J.; Weitz, E. J. Chem. Phys. 1986, 85, 1977.
65. (b) Weitz, E. J. Phys. Chem. 1994, 98, 11256.
66. (a) Adamo, C.; Lelj, F. J. Chem. Phys. 1995, 103, 10605.
67. (b) Castro, M.; Salahub, D. R.; Fournier, R. J. Chem. Phys. 1994, 100, 8233.
68. Villalta, P. W.; Leopold, D. G. J. Chem. Phys. 1993, 98, 7730.
69. (a) Ryther, R. J.; Weitz, E. J. Phys. Chem. 1991, 95, 9841.
70. (b) Ryther, R. J.; Weitz, E. J. Phys. Chem. 1992, 96, 2561.
71. Lewis, K. E.; Golden, D. M.; Smith, G. P. J. Am. Chem. Soc. 1984, 106, 3905.
72. (a) Farmery, K.; Kilner, M. J. Chem. Soc. A 1970, 634.
73. (b) Stobart, S. R. J. Chem. Soc., Dalton Trans. 1972, 2442.
74. (c) Bradley, G. F.; Stobart, S. R. J. Chem. Soc., Chem. Commun. 1975, 325.
75. (a) Eyermann, C. J.; Chung-Phillips, A. J. Am. Chem. Soc. 1984, 106, 7437.
76. (b) Dedieu, A.; Nakamura, S. J. Organomet. Chem. 1984, 260, C63.
77. (c) Pensak, D. A.; McKinney, R. J. Inorg. Chem. 1979, 18, 3407.
78. Dedieu, A.; Nakamura, S.; Sheldon, J. C. Chem. Phys. Lett. 1987, 141, 323.
79. Bauschlicher, C. W. Chem. Phys. Lett. 1995, 246, 40.
80. For recent reviews of dihydrogen species, see: (a) Kubas, G. J. Acc. Chem. Res. 1988, 21, 120. (b) Crabtree, R. H. Acc. Chem. Res. 1990, 23, 95. (c) Heinekey, D. M.; Oldham, W. J., Jr. Chem. Rev. 1993, 93, 913.
81. For recent reviews of dihydrogen species, see: (a) Kubas, G. J. Acc. Chem. Res. 1988, 21, 120. (b) Crabtree, R. H. Acc. Chem. Res. 1990, 23, 95. (c) Heinekey, D. M.; Oldham, W. J., Jr. Chem. Rev. 1993, 93, 913.
82. For recent reviews of dihydrogen species, see: (a) Kubas, G. J. Acc. Chem. Res. 1988, 21, 120. (b) Crabtree, R. H. Acc. Chem. Res. 1990, 23, 95. (c) Heinekey, D. M.; Oldham, W. J., Jr. Chem. Rev. 1993, 93, 913.
83. Ziegler, T.; Tschinke, V.; Fan, L.; Becke, A. D. J. Am. Chem. Soc. 1989, 111, 9177.