Prediction of the geometries of simple transition metal polyhydride complexes by symmetry analysis

Journal of the American Chemical Society

Volumn 121, Issue 6, 1999, Pages 1348-1358

  Bayse, Craig A ^a   Hall, Michael B ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

LIGAND; METAL COMPLEX;

ANALYSIS; ARTICLE; COMPLEX FORMATION; GEOMETRY; PREDICTION;

EID: 0033576990     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja981965+     Document Type: Article

References (117)

1. (a) Sidgwick, N. V.; Powell, H. E. Proc. R. Soc. London 1940, A176, 153.
2. (b) Gillespie, R. J.; Nyholm, R. S. Q. Rev. 1957, 11, 339.
3. (c) Gillespie, R. J. Molecular Geometry; Van Nostrand-Reinhold: Princeton, NJ, 1972.
4. Bartell, L. S.; Plato, V. J. Am. Chem. Soc. 1973, 95, 3097.
5. (a) Hall, M. B. J. Am. Chem. Soc. 1978, 100, 6333.
6. (b) Chipman, D. M.; Kirtman, B.; Palke, W. E. J. Chem. Phys, 1976, 65, 2556.
7. (c) Christiansen, P. A.; Palke, W. E. J. Chem. Phys. 1977, 67, 3020.
8. Hall, M. B. Inorg. Chem. 1978, 95, 2261.
9. (a) Shen, M.; Schaefer, H. F., III; Partridge, H. J. Chem. Phys. 1993, 98, 508.
10. (b) Kang, S. K.; Tang, H.; Albright, T. A. J. Am. Chem. Soc. 1993, 115, 1971.
11. (c) Tanpipat, N.; Baker, J. J. Phys. Chem. 1996, 100, 19818.
12. Kaupp, M. J. Am. Chem. Soc. 1996, 118, 3018.
13. (a) Hoffman, D. K.; Ruedenberg, K.; Verkade, J. G. Struct. Bond. 1977, 31, 57.
14. (b) Stone, A. J. Mol. Phys. 1980, 41, 1339.
15. (c) Mingos, D. M. P.; Hawes, J. C. Struct. Bond. 1985, 63, 1.
16. (d) Bersuker, I. B. Electronic Structure and Properties of Transition Metal Compounds; John Wiley: New York, 1996.
17. Fejes-Toth, H. Regular Figures, Pergamon: Oxford, 1964.
18. Pauling, L. J. Am. Chem. Soc. 1931, 53, 1367.
19. Richardson, J. W. In Organometallic Chemistry; Zeiss, H. Ed.; Reinhold: New York, 1960.
20. (a) Musher, J. I. Angew. Chem., Int. Ed. Engl. 1969, 8, 54.
21. (b) Rundle, R. E. J. Am. Chem. Soc. 1963, 85, 112.
22. (a) Landis, C. R.; Cleveland, T.; Firman, T. K. J. Am. Chem. Soc. 1995, 117, 1859.
23. (b) Landis, C. R.; Firman, T. K.; Root, D. M.; Cleveland, T. J. Am. Chem. Soc. 1998, 120, 1842.
24. (c) Landis, C. R.; Cleveland, T.; Firman, T. K. J. Am. Chem. Soc., 1998, 120, 2641.
25. -1. Moore, C. E. Atomic Energy Levels; NSRDS-NBS 35; U.S. National Bureau of Standards: Washington, DC; Vols. I-III. The values for several elements are listed in Table S1 of the Supporting Information.
26. Magnusson, E. J. Am. Chem. Soc. 1990, 112, 7940.
27. (a) Couty, M.; Hall, M. B. J. Comput. Chem. 1996, 17, 1359.
28. (b) Couty, M.; Bayse, C. A.; Hall, M. B. J. Phys. Chem. 1996, 100, 13976.
29. Bayse, C. A.; Hall, M. B. Inorg. Chim. Acta 1997, 259, 179.
30. King, R. B. Inorg. Chem. 1998, 37, 3057. King, R. B. Theor. Chim. Acta 1984, 64, 453.
31. King, R. B. Inorg. Chem. 1998, 37, 3057. King, R. B. Theor. Chim. Acta 1984, 64, 453.
32. McWeeny, R. Coulson's Valence; Oxford Science: Oxford, U.K., 1979.
33. (a) Bishop, D.M. Group Theory and Chemistry; Dover: New York, 1993.
34. (b) Cotton, F. A. Chemical Applications of Group Theory, 3rd ed.; John Wiley: New York, 1990.
35. Ohanessian, G.; Goddard, W. A., III. Acc. Chem. Res. 1990, 23, 386.
36. Lin, Z.; Hall, M. B. Coord. Chem. Rev. 1994, 135/136, 845.
37. GAMESS-UK is a package of ab initio programs written by M. F. Guest, J. H. van Lenthe, J. Kendrick, K. Schoffel, and P. Sherwood, with contributions from R. D. Amos, R. J. Buenker, M. Dupuis, N. C. Handy, I. H. Hillier, P. J. Knowles, V. Bonacic-Koutecky, W. von Niessen, R. J. Harrison, A. P. Rendell, V. R. Saunders, and A. J. Stone. The package is derived from the original GAMESS code due to Dupuis, M.; Spangler, D.; Wendoloski, J. NRCC Software Catalog: NRCC: Warrington, U.K., Vol. 1, Program No. QG01 (GAMESS).
38. (a) Hurley, M. M.; Fernandez-Pacios, L.; Christiansen, P. A.; Ross, R. B.; Ermler, W. C. J. Chem. Phys. 1986, 84, 6840.
39. (b) LaJohn, L. A.; Christiansen, P. A.; Ross, R. B.; Atashroo, T.; Ermler, W. C. J. Chem. Phys. 1987, 87, 2812.
40. (c) Ross, R. B.; Powers, J. M.; Atashroo, T.; Ermler, W. C.; LaJohn, L. A.; Christiansen, P. A. J. Chem. Phys. 1990, 93, 6654.
41. Dunning, T. H. J. Chem. Phys. 1970, 53, 2823.
42. Roothaan, C. C. J. Rev. Mod. Phys. 1951, 23, 69.
43. (a) Møller, C.; Plesset, M. S. Phys. Rev. 1936, 46, 618.
44. (b) Rice, J. E.; Amos, R. D.; Handy, N. C.; Lee, f. J.; Schaefer, H. F., III. J. Chem. Phys. 1986, 85, 963.
45. (c) Watts, J. D.; Dupuis, M. J. Comput. Chem. 1988, 9, 158.
46. Bartlett, R. J. J. Phys. Chem. 1989, 93, 1697.
47. Saunders, V. R.; van Lenthe, J. H. Mol. Phys. 1983, 48, 923.
48. Couty, M.; Hall, M. B. J. Phys. Chem. A 1997, 101, 6936.
49. (a) Mulliken, R. S. J. Chem. Phys. 1995, 23, 1833.
50. (b) Mulliken, R. S. J. Chem. Phys. 1955, 23, 1841.
51. Neuhaus, A. H.; Glendening, E. D.; Strietwieser, A. Organometallics 1996, 15, 3688.
52. Schwerdtfeger, P.; Boyd, P. D. W.; Brienne, S.; Burrell, A. K. Inorg. Chem. 1992, 31, 3411.
53. Chertihin, G. V.; Andrews, L. J. Am. Chem. Soc. 1995, 117, 6402.
54. Pyykko, P. Chem. Rev. 1988, 88, 563.
55. Xiao, Z. L.; Hauge, R. H.; Margrave, J. L. J. Phys. Chem. 1992, 96, 636.
56. Lundberg, L. B.; Cromer, D. T.; Magee, C. B. Inorg. Chem. 1972, 11, 400.
57. (a) Bronger, W.; Aufferman, G. J. Less-Common Met. 1991, 169, 173.
58. (b) Kadir, K.; Kritikos, M.; Noréus, D.; Andersen, A. F. J. Less-Common Met. 1991, 172, 36.
59. (c) Gupta, M. Z. Phys. Chem. 1993, 181, 9.
60. (d) Switendick, A. C. Z. Phys. Chem. 1993, 181, 19.
61. (a) Bronger, W.; Müller, P.; Schmitz; D.; Spittank, H. Z. Anorg. Allg. Chem. 1984, 516, 35.
62. (b) Bronger, W.; Aufferman, G.; Hofman, K.; Müller, P. Z. Kristallogr. 1985, 170, 37.
63. (c) Bronger, W.; Aufferman, G.; Müller, P. J. Less-Common Met. 1986, 116, 9.
64. (d) Bronger, W.; Aufferman, G.; Müller, P. Z. Kristallogr. 1987, 178, 37.
65. (e) Bronger, W.; Aufferman, G.; Müller, P. J. Less-Common Met. 1988, 142, 243.
66. Liao, M.; Zhang, Q Inorg. Chem. 1997, 36, 396.
67. Bronger, W.; Hasenberg, S.; Aufferman, G. Z. Anorg. Allg. Chem. 1996, 622, 1145.
68. (a) Moyer, R. O., Jr.; Stanitski, C.; Tanaka, J.; Kay, M. J.; Kleinberg, R. J. Solid State Chem. 1971, 3, 541.
69. (b) Lundberg, L. B.; Cromer, D. T.; Magee, C. B. Inorg. Chem. 1972, 11, 400.
70. (c) Moyer, R. O., Jr.; Lindsay, R. J. Less-Common Met. 1980, 70, 56.
71. Kang, S. K.; Albright, T. A.; Eisenstein, O. Inorg. Chem. 1989, 28, 1613.
72. 5v, geometry.
73. Bayse, C. A.; Couty, M.; Hall, M. B. J. Am. Chem. Soc. 1996, 118, 8916.
74. Girolami, G. S. (Professor of Chemistry, University of Illinois, Urbana-Champaign, IL), personal communication.
75. (a) Bronger, W.; Aufferman, G. Angew. Chem., Int. Ed. Engl. 1994, 33, 1112.
76. (b) Bronger, W.; Aufferman, G. J. Alloys Compd. 1995, 219, 45.
77. (c) Bronger, W.; Aufferman, G. Z. Anorg. Allg. Chem. 1995, 621, 1318.
78. Bau, R.; Chiang, M. Y.; Ho, D. M.; Gibbins, S. G.; Emge, T. J.; Koetzle, T. F. Inorg. Chem. 1984, 23, 2823.
79. (a) Bau, R.; Carroll, W. E.; Hart, D. H.; Teller, R. G. in Transition Metal Hydrides; Bau, R., Ed.; American Chemical Society: Washington, DC, 1978.
80. (b) Clark, G. R.; Skelton, B. W.; Waters, T. N. Inorg. Chim. Acta 1975, 12, 235.
81. (a) Gusev, D. G.; Hübener, R.; Burger, P.; Orama, O.; Berke, H. J. Am. Chem. Soc. 1997, 119, 3716.
82. (b) Jacobsen, H.; Berke, H. Chem. Eur. J. 1997, 5, 881.
83. Garlaschell, L.; Kahn, S. L.; Bau, R.; Longoni, G.; Koetzle, T. F. J. Am. Chem. Soc. 1985, 107, 7212.
84. (a) Aslanov, L.; Mason, R.; Wheeler, A. G.; Whimp, P. O. J. Chem. Soc., Chem Commun. 1970, 30.
85. (b) Hart, D. W.; Bau, R.; Koetzle, T. F. J. Am. Chem. Soc. 1977, 99, 3872.
86. Lin, Z.; Hall, M. B. Organometallics 1993, 12, 4046.
87. (a) Herrmann, W. A.; Okuda, J. Angew. Chem., Int. Ed. Engl. 1986, 25, 1092.
88. (b) Herrmann, W. A.; Theiler, H. G.; Herdtwerk, E.; Kiprof, P. J. Organomet. Chem. 1989, 367, 291.
89. (c) Herrmann, W. A.; Theiler, H. G.; Kiprof, P.; Tremmel, J.; Blom, R. J. Organomet. Chem. 1990, 395, 69.
90. Lin, Z.; Hall, M. B. J. Am. Chem. Soc. 1992, 114, 6102.
91. Maseras, F.; Koga, N.; Morokuma, K. J. Am. Chem. Soc. 1993, 115, 8313.
92. (a) Johnson, T. J.; Huffman, J. C.; Caulton, K. G.; Jackson, S. A.; Eisenstein, O. Organometallics 1989, 8, 2073.
93. (b) Johnson, T. J.; Albinati, A.; Koetzle, T. F.; Ricci, J.; Eisenstein, O.; Huffman, J. C.; Caulton, K. G. Inorg. Chem. 1994, 33, 4966.
94. Howard, J. A. K.; Johnson, O.; Koetzle, T. F.; Spencer, J. L Inorg. Chem. 1987, 26, 2930.
95. (a) Ginsberg, A. P.; Miller, J. M.; Koubek, E. J. Am. Chem. Soc. 1961, 83, 4909.
96. (b) Knox, K.; Ginsberg, A. P. Inorg. Chem. 1962, 1, 945.
97. (c) Knox, K.; Ginsberg, A. P. Inorg. Chem. 1964, 5, 555.
98. (d) Abrahams, C.; Ginsberg, A. P.; Knot, K. Inorg. Chem. 1964, 3, 558.
99. (e) Ginsberg, A. P. Inorg, Chem. 1964, 3, 557.
100. (a) Ginsberg, A. P. in Transition Metal Hydrides; Bau, R., Ed.; American Chemical Society: Washington, DC, 1978.
101. (b) Shen, M.; Schaefer, H. F., III; Partridge, H. Mol. Phys. 1992, 76, 995.
102. (c) Cai, Z.; Guan, D.; Zhang, R.; Dai, G. Huaxue Wuli Xuebao 1988, 1, 273.
103. Bronger, W.; Aufferman, A. Chem. Mater. 1998, 10, 2723.
104. Haynes, G. R.; Martin, R. L.; Hay, P. J. J. Am. Chem. Soc. 1992, 114, 28.
105. Gregson, D.; Mason, S. A.; Howard, J. A.; Spencer, J. L.; Turner, D. G. Inorg. Chem. 1984, 23, 4103.
106. (a) Ma, B. Y.; Collins, C. L.; Schaefer, H. F., III. J. Am. Chem Soc. 1996, 118, 870.
107. (b) Dobbs, K. D.; Heber, W. J. J. Am. Chem. Soc. 1986, 108, 4663.
108. (c) Langhoff, S. R.; Bauschiiher, C. W. Annu. Rev. Phys. Chem. 1988, 39, 181.
109. (d) Ohanessian, G.; Brusich, M. J.; Goddard, W. A. J. Am. Chem. Soc. 1990, 112, 7179.
110. (a) Reed, A. E.; Weinhold, F.; Curtiss, L. A.; Pochatko, D. J. J. Chem. Phys. 1986, 84, 5687.
111. (b) Carpenter, J. E.; Weinhold, F. J. Am. Chem. Soc. 1988, 110, 368.
112. (c) Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211.
113. (d) Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735.
114. Maseras, F.; Morokuma, K. Chem. Phys. Lett. 1992, 195, 500.
115. Foster, J. M.; Boys, S. F. Rev. Mod. Phys. 1960, 32, 300.
116. Pipek, J.; Mezey, P. G. J. Chem. Phys. 1989, 90, 4916.
117. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.