Theoretical studies of inorganic and organometallic reaction mechanisms. 11. Migratory insertion of coordinated nitric oxide into cobalt-carbon bonds

Journal of the American Chemical Society

Volumn 119, Issue 13, 1997, Pages 3077-3086

  Niu, Shuqiang ^a   Hall, Michael B ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COBALT COMPLEX;

ARTICLE; CALCULATION; COMPLEX FORMATION; MOLECULAR DYNAMICS; THEORY; THERMODYNAMICS;

EID: 0030962854     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja961995h     Document Type: Article

References (55)

1. (a) Culotta, E.; Koshland, D. E., Jr. Science 1992, 258, 1862.
2. (b) Feldman, P. L.; Griffith, O. W.; Stuehr, D. J. C&E 1993, 71(5), 26.
3. Richter-Addo, G. B.; Legzdins, P. Metal Nitrosyls; Oxford University Press: New York, 1992.
4. (a) Parshall, G. W. Homogeneous Catalysis; Wiley: New York, 1880.
5. (b) Elschenbroich, C.; Salzer, A. Organometallics; VCH Publishers: New York, 1989.
6. (c) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823.
7. (a) Kuhlmann, E. K.; Alexander, J. J. J. Coord. Chem. Rev. 1980, 33, 195.
8. (b) Kurfee, L. D.; Rothwell, I. P. Chem. Rev. 1988, 88, 1059.
9. Axe, F. U.; Marynick, D. S. J. Am. Chem. Soc. 1988, 110, 3728.
10. (a) Berke, H.; Hoffmann, R. J. Am. Chem. Soc. 1978, 100, 7224.
11. (b) Hoffmann, P.; Stauffert, P.; Tatsumi, K.; Nakamura, A.; Hoffmann, R. Organometallics 1985, 4, 404.
12. (c) Hoffmann, P.; Stauffert, P.; Tatsumi, K.; Nakamura, A.; Hoffmann, R. J. Am. Chem. Soc. 1985, 107, 4440.
13. Curtis, M. D.; Shiu, K.-B.; Butler, W. M. J. Am. Chem. Soc. 1986, 108, 1550.
14. Ziegler, T.; Versluis, L.; Tschinke, V. J. Am. Chem. Soc. 1986, 108, 612.
15. Axe, F. U.; Marynick, D. S. Organometallics 1987, 6, 572.
16. (a) Sakaki, S.; Kitaura, K.; Morokuma, K.; Ohkabo, K. J. Am. Chem. Soc. 1983, 105, 2280.
17. (b) Koga, N.; Morokuma, K. J. Am. Chem. Soc. 1985, 107, 7230.
18. Rappé, A. K. J. Am. Chem. Soc. 1987, 109, 5605.
19. Legzdnis, P.; Wassink, B.; Einstein, F. W. B.; Willis, A. C. J. Am. Chem. Soc. 1986, 108, 317.
20. Goldhaber, A.; Vollhart, K. P. C.; Walborsky, E. C.; Wolfgruber, M. J. Am. Chem. Soc. 1986, 108, 516.
21. (a) Weiner, W. P.; White, M. A.; Bergman, R. G. J. Am. Chem. Soc. 1981, 103, 3612.
22. (b) Seidler, M. D.; Bergman, R. G. Organomet. 1983, 2, 1897.
23. (c) Weiner, W. P.; Bergman, R. G. J. Am. Chem. Soc. 1983, 105, 3922.
24. (a) Song, J.; Hall, M. B. J. Am. Chem. Soc. 1993, 115, 327.
25. (b) Sulfab, Y.; Basolo, F.; Rheingold, A. L. Organomet. 1989, 8, 2139.
26. Parr, R. G.; Yang, W. Density-functional theory of atoms and molecules; Oxford University Press: Oxford, 1989.
27. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
28. Stevens, W. J.; Basch, H.; Krauss, M. J. Chem. Phys. 1984, 81, 6026.
29. (a) Huzinaga, S. J. Chem. Phys. 1965, 42, 1293.
30. (b) Dunning, T. H., Jr. J. Chem. Phys. 1970, 53, 2823.
31. Niu, S.-Q.; Hall, M. B. J. Phys. Chem. A 1997, 101, 1360.
32. (a) Møller, C.; Plesset, M. S. Phys. Rev. 1936, 46, 618.
33. (b) Pople, J. A.; Binkley, J. S.; Seeger, R. Int. J. Quantum Chem. 1976, S10, 1.
34. (a) Becke, A. D. Phys. Rev. 1988, A38, 3098.
35. (b) Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
36. (c) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
37. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785.
38. (a) Bartlett, R. J. Ann. Rev. Phys. Chem. 1981, 32, 359.
39. (b) Scuseria, G. E.; Schaefer, III H. F. J. Chem. Phys. 1989, 90, 3700.
40. (a) Schlegel, H. B. Theor. Chim. Acta 1984, 66, 33.
41. (b) Foresman, J. B.; Frish, Æ. Exploring Chemistry with Electronic Structure Methods; Gaussian, Inc.: 1993.
42. Guest, M. F.; Kendrick, J.; van Lenthe, J. H.; Schoeffel, K.; Sherwood, P. GAMESS-UK; Daresbury Laboratory: Warrington, WA4 4AD, U.K., 1994.
43. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; 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. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94 (Revision A. I); Gaussian, Inc.: Pittsburgh, PA, 1995.
44. Hoffmann, R. J. Chem. Phys. 1963, 39, 1397.
45. (a) CAChe Scientific (Release 3.5), Inc. Copyright 1993.
46. (b) Alvarez, S. Table of Parameters for Extended Hückel Calculations; Universitat de Barcelona, June 1989.
47. (a) Interactive MOPLOT: A package for the interactive display and analysis of molecular wave functions in corporating the program MOPLOT (Lichtenburger, D), PLOTDEN (Bader, R. F. W.; Kenworthy, D. J.; Beddal, P. M.; Runtz, G. R.; Anderson, S. G.), SCHUSS (Bader, R. F. W.; Runtz, G. R.; Anderson, S. G.; Biegler-Koenig, F. W.), and EXTREM (Bader, R. F. W.; Biegler-Koenig, F. W.), Sherwood, P.; MacDougall, P. J. 1989.
48. (b) Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: New York, 1990.
49. 2ρ) of ρ are positive (ρ is a minimum at this point) along two axes in the corresponding plane and a curvature is negative (ρ is a maximum at this point) along the third axis which is perpendicular to this plane.
50. (a) Dwoodi, Z.; Green, M. L. H.; Mtetwa, V. S. B.; Prout, K.; Schultz, A. J.; Williams, J. M.; Koetzle, T. F. J. Chem. Soc., Dalton Trans. 1986, 802, 1629.
51. (b) Dwoodi, Z.; Green, M. L. H.; Mtetwa, V. S. B.; Prout, K. J. Chem. Soc., Chem. Commun. 1982, 802, 1410.
52. (a) Butler, I. S.; Basolo, F.; Pearson, R. G. Inorg. Chem. 1967, 6, 2074.
53. (b) Green, M.; Westlake, D. J. J. Chem. Soc. (A) 1971, 367.
54. Connor, J. A.; Zafarani-Moattar, M. T.; Bickerton, J.; El-Saied, N. I.; Suradi, S.; Carson, R.; Al Takhin, G.; Skinner, H. A. Organometallics 1982, 1, 1166.
55. Albright, T. A.; Burdett, J. K.; Whangbo, M. H. Orbital Interactions in Chemistry; Wiley: New York, 1985.