A contribution to the understanding of carbonyl migration in Mn2(CO)10 via the pairwise exchange mechanism

Journal of Physical Chemistry A

Volumn 101, Issue 46, 1997, Pages 8734-8740

  Decker, Stephen A ^a   Donini, Oreola ^a   Klobukowski, Mariusz ^a  

^a UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CHEMICAL BONDS; COMPUTATIONAL METHODS; CONFORMATIONS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY;

CARBONYL MIGRATION; DENSITY FUNCTIONAL THEORY; GAUSSIAN BASIS SETS;

MANGANESE COMPOUNDS;

EID: 0031273654     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp972355j     Document Type: Article

References (47)

1. Wilkinson, G.; Piper, T. S. J. Inorg. Nucl. Chem. 1956, 2, 23.
2. Band, E.; Muetterties, E. L. Chem. Rev. 1978, 78, 639.
3. de Mayo, P., Ed. Rearrangements in Ground and Excited States; Academic: New York, 1980.
4. Adams, R. D.; Cotton, F. A. J. Am. Chem. Soc. 1973, 95, 6589.
5. (a) Evans, J.; Johnson, B. F. G.; Lewis, J.; Norton, J. R. Chem. Commun. 1973, 73, 79.
6. (b) Evans, J.; Johnson, B. F. G.; Lewis, J.; Matheson, T. W. Chem. Commun. 1975, 75, 576.
7. Li, J.; Schreckenbach, G.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 486.
8. Ehlers, A. W.; Frenking, G. Organometallics 1995, 14, 423. Ehlers, A. W.; Dapprich, S.; Vyboishchikow, S. F.; Frenking, G. Organometallics 1996, 15, 105.
9. Ehlers, A. W.; Frenking, G. Organometallics 1995, 14, 423. Ehlers, A. W.; Dapprich, S.; Vyboishchikow, S. F.; Frenking, G. Organometallics 1996, 15, 105.
10. 17O) Aime, S.; Milone, L.; Osella, D.; Hawkes, G. E.; Randall, E. W. J. Organomet. Chem. 1979, 178, 171.
11. 17O) Aime, S.; Milone, L.; Osella, D.; Hawkes, G. E.; Randall, E. W. J. Organomet. Chem. 1979, 178, 171.
12. Marsella, J. A.; Caulton, K. G. Organometallics 1982, 1, 274.
13. Almenningen, A.; Jacobsen, G. G.; Seip, H. M. Acta Chem. Scand. 1969, 23, 685.
14. Martin, M.; Rees, B.; Mitschler, A. Acta Crystallogr. 1982, B38, 6.
15. Dahl, L. F.; Rundle, R. E. Acta Crystallogr. 1963, 16, 419.
16. Veillard, A.; Rohmer, M.-M. Int. J. Quantum Chem. 1992, 42, 965.
17. Bo, C.; Sarasa, J.-P.; Poblet, J.-M. J. Phys. Chem. 1993, 97, 6362.
18. Nakatsuji, H.; Hada, M.; Kawashima, A. Inorg Chem. 1992, 31, 1740.
19. Rosa, A.; Ehlers, A. W.; Baerends, E. J.; Snijders, J. G.; te Velde, G. J. Phys. Chem. 1996, 100, 5690.
20. Levenson, R. A.; Gray, H. B. J. Am. Chem. Soc. 1975, 97, 6042.
21. Márquez, A.; Fernández Sanz, J.; Gelizé, M.; Dargelos, A. J. Organomet. Chem. 1992, 434, 235.
22. (a) Rosa, A.; Ricciardi, G.; Baerends, E. J.; Stufkens, D. J. Inorg Chem. 1995, 34, 3425.
23. (b) Rosa, A.; Ricciardi, G.; Baerends, E. J.; Stufkens, D. J. Inorg. Chem. 1996, 35, 2886.
24. Folga, E.; Ziegler, T. J. Am. Chem. Soc. 1993, 115, 5169.
25. Becke, A. Phys. Rev. A 1988, 38, 3098.
26. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
27. Salahub, D. R.; Zerner, M. C. The Challenge of d and f electrons; ACS Symposium Series No. 394, American Chemical Society: Washington, DC, 1989.
28. Veillard, A. Chem. Rev. 1991, 91, 743.
29. (a) Raghavachari, K.; Anderson, J. B. J. Phys. Chem. 1996, 100, 12960.
30. (b) Head-Gordon, M. J. Phys. Chem. 1996, 100, 13213.
31. Kohn, W.; Becke, A. D.; Parr, R. G. J. Phys. Chem. 1996, 100, 12974.
32. (a) Jankowski, K.; Becherer, R.; Scharf, P.; Schiffer, H.; Ahlrichs, R. J. Chem. Phys. 1985, 82, 1413.
33. (b) Ahlrichs, R.; Scharf, P.; Jankowski, K. Chem. Phys. 1985, 98, 381.
34. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293.
35. Ziegler, T.; Rauk, A.; Baerends, E. J. Theor. Chim. Acta 1977, 43, 261.
36. Huzinaga, S., Ed. Gaussian Basis Sets for Molecular Calculations; Elsevier: Amsterdam, 1984.
37. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
38. Delley, B.; Wrinn, M.; Luthi, H. P. J. Chem. Phys. 1994, 100, 5785.
39. Fan, L; Ziegler, T. J. Chem. Phys. 1991, 95, 7401.
40. Becke, A. J. Chem. Phys. 1993, 98, 5648.
41. Spartan 4.0.3, Wavefunction, Inc., Irvine, CA 92715, 1995.
42. HONDO 95.6: Dupuis, M.; Marquez, A.; Davidson, E. R.: IBM Corporation, Neighborhood Road, Kingston, NY 12401.
43. GAUSSIAN 92/DFT, Revision F.2: Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; 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, 1993.
44. GAUSSIAN 94, Revision D.3: 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. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A.; Gaussian, Inc.: Pittsburgh, PA, 1995.
45. Parker, D. J. Spectrochim. Acta 1983, 39A, 463.
46. Haas, H; Sheline, R. K. J. Chem. Phys. 1967, 47, 2996.
47. Maskill, H. The Physical Basis of Organic Chemistry; Oxford University Press: Oxford, 1989.