Nature of the metal-ligand bond in M(CO)5PX3 complexes (M = Cr, Mo, W; X = H, Me, F, Cl): Synthesis, molecular structure, and quantum-chemical calculations

Organometallics

Volumn 21, Issue 14, 2002, Pages 2921-2930

  Frenking, Gernot ^a   Wichmann, Karin ^a   Fröhlich, Nikolaus ^a   Grobe, Joseph ^b   Golla, Winfried ^b   Le Van, Duc ^b   Krebs, Bernt ^b   Läge, Mechtild ^b  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

^b UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPLEXATION; DISSOCIATION; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; SYNTHESIS (CHEMICAL); X RAY ANALYSIS;

ORBITAL INTERACTIONS;

ORGANOMETALLICS;

EID: 0000546772     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om020311d     Document Type: Article

References (85)

1. Cornils, B., Herrmann, W. A., Eds. Applied Homogeneous Catalysis with Organometallic Compounds; VCH: Weinheim, Germany, 1996.
2. Nief, N.; Mercier, F.; Mathey, F. J. Organomet. Chem. 1987, 328, 349-355.
3. Lang, H.; Huttner, G.; Zsolnai, L.; Mohr, G.; Sigwarth, B.; Weber, U.; Orama, O.; Jibril, I. J. Organomet. Chem. 1986, 304, 157-179.
4. Reviews: (a) Fantucci, P. Comments Inorg. Chem. 1992, 13, 241-260.
5. (b) Dias, P. B.; Minas de Piedade, M. E.; Martinho Simoes, J. A. Coord. Chem. Rev. 1994, 135/136, 738-807.
6. (c) Alyea, E. C.; Song, S. Comments Inorg. Chem. 1996, 18, 145-164.
7. (d) Alyea, E. C.; Song, S. Comments Inorg. Chem. 1996, 18, 189-221.
8. (a) Xiao, S.; Trogler, W. C.; Ellis, D. E.; Berkovich-Yellin, Z. J. Am. Chem. Soc. 1983, 105, 7033-7037.
9. (b) Marynick, D. S. J. Am. Chem. Soc. 1984, 106, 4064-4065.
10. (a) Braga, M. Inorg. Chem. 1985, 24, 2702-2706.
11. (b) Braga, M. Quim. Nova 1988, 11, 71-75.
12. Orpen, A. G.; Connelly, N. G. J. Chem. Soc., Chem. Commun. 1980, 1310-1311.
13. Pacchioni, G.; Bagus, P. S. Inorg. Chem. 1992, 31, 4391-4398.
14. Van Wüllen, C. J. Comput. Chem. 1997, 18, 1985-1992.
15. Jacobsen, H,; Berke, H. Chem. Eur. J. 1997, 3, 881-886.
16. Bowmaker, G. A.; Schmidbaur, H.; Krüger, S.; Rösch, N. Inorg. Chem. 1997, 36, 1754-1757.
17. Kaupp, M. Chem. Ber. 1996, 129, 535-544.
18. Gonzáles-Blanco, Ò.; Branchadell, V. Organometallics 1997, 16, 5556-5562.
19. (a) Dapprich, S.; Frenking, G. Organometallics 1996, 15, 4547-4551.
20. (b) Frenking, G.; Dapprich, S.; Meisterknecht, T.; Uddin, J. NATO Sci. Ser. C 2000, 546, 73-89.
21. Ruiz-Morales, Y.; Ziegler, T. J. Phys. Chem. A 1998, 102, 3970-3976.
22. (a) Fernandez, A. L.; Wilson, M. R.; Prock, A.; Giering, W. P. Organometallics 2001, 20, 3429-3435.
23. (b) Golovin, M. N.; Rahman, M. M.; Belmonte, J. E.; Giering, W. P. Organometallics 1985, 4, 1981.
24. (c) Rahman, M. M.; Liu, H. Y.; Prock, A.; Giering, W. P. Organometallics 1987, 6, 650.
25. (d) Rahman, M. M.; Liu, H. Y.; Eriks, K.; Frock, A.; Giering, W. P. Organometallics 1989, 8, 1.
26. (e) Liu, H. Y.; Eriks, K.; Giering, W. P.; Frock, A. Inorg. Chem. 1989, 28, 1759.
27. (f) Liu, H. Y.; Eriks, K.; Frock, A.; Giering, W. P. Organometallics 1990, 9, 1758.
28. (g) Wilson, M. R.; Woska, D. C.; Prock, A. Organometallics 1993, 12, 1742.
29. (a) Graham, W. A. G. Inorg. Chem. 1968, 7, 315-321.
30. (b) Nolan, S. P.; Hoff, C. D. J. Organomet. Chem. 1985, 290, 365-373.
31. (a) Davies, M. S.; Pierens, R. K.; Aroney, M. J. J. Organomet. Chem. 1993, 458, 141-146.
32. (b) Aroney, M. J.; Buys, I. E.; Davies, M. S.; Hambley, T. W. J. Chem. Soc., Dalton Trans. 1994, 2827-2834.
33. (c) Davies, M. S.; Aroney, M. J.; Buys, I. E.; Hambley, T. W.; Calvert, J. L. Inorg. Chem. 1995, 34, 330-336.
34. Wang, S. P.; Richmond, M. G.; Schwartz, M. J. Am. Chem. Soc. 1992, 114, 7595-7596.
35. Alyea, E. C.; Song, S. Inorg. Chem. 1995, 34, 3864-3873.
36. Cotton, F. A.; Kraihanzel, C. S. J. Am. Chem. Soc. 1962, 84, 4432-4438.
37. Huheey, J. E.; Keiter, E. A.; Keiter, R. L. Inorganic Chemistry: Principles and Structure of Reactivity, 4th ed.; Harper Collins College: New York, 1993; p 431.
38. Fischer, E. O.; Louis, E.; Bathelt, W.; Müller, J. Chem. Ber. 1969, 102, 2547-2556.
39. Huttner, G.; Schelle, S. J. Organomet. Chem. 1973, 47, 383-390.
40. Reed, A. E.; Weinhold, F.; Curtiss, F. Chem. Rev. 1985, 88, 899.
41. (a) Ziegler, T.; Rauk, A. Theor. Chim. Acta 1977, 46, 1.
42. (b) Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1558.
43. (o) Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1755.
44. Diefenbach, A.; Bickelhaupt, F. M.; Frenking, G. J. Am. Chem. Soc. 2000, 122, 6449-6458.
45. (a) Uddin, J.; Frenking, G. J. Am. Chem. Soc. 2001, 123, 1683-1693.
46. (b) Chen, Y.; Frenking, G. J. Chem. Soc., Dalton Trans. 2001, 434-440.
47. Lein, M.; Frunzke, J.; Timoshkin, A. Chem. Eur. J. 2001, 7, 4155-4163.
48. Strauss, S. H.; Abrey, K. D. Inorg. Chem. 1984, 23, 516-518.
49. Ogilvie, F.; Clark, R. J.; Verkade, J. G. Inorg. Chem. 1989, 8, 1904-1907.
50. Strohmeier, W.; Müller, F. J. Chem. Ber. 1969, 102, 3608-3615.
51. Keiter, R. L.; Verkade, J. G. Inorg. Chem. 1969, 8, 2115-2120.
52. Mercier, F.; Mathey, F.; Afiong-Akpan, C.; Nixon, J. F. J. Organomet. Chem. 1988, 348, 361-367.
53. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
54. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
55. (a) Snijders, J. G. Mol. Phys. 1978, 36, 1789.
56. (b) Snijders, J. G.; Ross, P. Mol. Phys. 1979, 38, 1909.
57. Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483.
58. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
59. Krijn, J.; Baerends, E. J. Fit Functions in the HFS-Method, Internal Report (in Dutch); Vrije Universiteit Amsterdam, Amsterdam, The Netherlands, 1984.
60. (a) Bickelhaupt, F. M.; Baerends, E. J. Rev. Comput. Chem. 2000, 15, 1-86.
61. (b) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
62. Frenking, G.; Antes, I.; Böhme, M.; Dapprioh, S.; Ehlers, A. W.; Jonas, V.; Neuhaus, A.; Otto, M.; Stegmann, R.; Veldkamp, A.; Vyboishohikov, S. F. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1996; VOl. 8, pp 63-144.
63. Wichmann, K. Diplom Thesis, Philipps-Universität Marburg, 1999.
64. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.3; Gaussian, Inc.: Pittsburgh, PA, 1998.
65. Examples: (a) Ziegler, T.; Tschinke, V.; Becke, A. J. Am, Chem. Soc. 1987, 109, 1351.
66. (b) Ziegler, T.; Tschinke, V.; Ursenbach, C. J. Am. Chem. Soc. 1987, 109, 4825.
67. (c) Li, J.; Schreckenbach, G.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 486.
68. (a) Diedenhofen, M.; Wagener, T.; Frenking, G. In Computational Organometallic Chemistry; Cundari, T. R., Ed.; Marcel Dekker: New York, 2001; pp 69-121.
69. (b) Jonas, V.; Frenking, G.; Reetz, M. T. J. Am. Chem. Soc. 1994, 116, 8741.
70. (a) Xiao, S.-X.; Trogler, W. C.; Ellis, D. E.; Berkovich-Yellin, Z. J. Am. Chem, Soc. 1983, 105, 7033.
71. (b) Marynick, D. S. J. Am. Chem. Soc. 1984, 106, 4064.
72. (c) Orpen, A. G.; Connelly, N. G. J. Chem. Soc., Chem. Commun. 1985, 1310.
73. (a) Bent, H. A. Chem. Rev. 1961, 61, 275.
74. (b) Jonas, V.; Boehme, C.; Frenking, G. Inorg. Chem. 1996, 2097.
75. Ernst, R. D.; Freeman, J. W.; Stahl, L.; Wilson, D. R.; Arif, A. M.; Nuber, B.; Ziegler, M. L. J. Am. Chem. Soc. 1995, 117, 5075-5081.
76. Fischer, R. A.; Schulte, M. M.; Weiss, J.; Zsolnai, L.; Jacobi, A.; Huttner, G.; Frenking, G.; Boehme, C.; Vyboishchikov, S. F. J. Am. Chem. Soc. 1998, 120, 1237.
77. 3 bond. The metal atom has three lone-pair valence orbitals, and the ligands have the same Lewis structures as the free species.
78. Lee, K. J.; Brown, T. L. Inorg. Chem. 1992, 31, 289-294.
79. Cotton, F. A.; Darensbourg, D. J.; Kolthammer, B. W. S. Inorg. Chem. 1981, 20, 4440-4442.
80. Bridges, D. M.; Holywell, G. C.; Hankin, D. W. H.; Freeman, J. M. J. Organomet. Chem. 1971, 32, 87-95.
81. McRae, G. A.; Gerry, M. C. L.; Cohen, E. A. J. Mol. Spectrosc. 1986, 116, 58-70.
82. Bryan, P. S.; Kuczkowski, R. L. J. Chem. Phys. 1971, 55, 3049-3051.
83. Morino, Y.; Kuchitsu, K,; Moritani, T. Inorg. Chem. 1969, 8, 867-871.
84. Kisliuk, P.; Townes, C. H. J. Chem. Phys. 1950, 18, 1109-1111.
85. 5 fragment.