Ab initio calculations of the geometry and vibrational frequencies of the triplet state of tungsten pentacarbonyl amine: A model for the unification of the preresonance Raman and the time-resolved infrared experiments

Journal of the American Chemical Society

Volumn 119, Issue 12, 1997, Pages 2885-2888

  Zarić, Snežana ^a,b   Couty, Marc ^a,c   Hall, Michael B ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

^b UNIVERSITY OF BELGRADE   (Serbia)

^c UNIVERSITÉ GUSTAVE EIFFEL   (France)

Author keywords

[No Author keywords available]

Indexed keywords

METAL COMPLEX; TUNGSTEN;

ARTICLE; DRUG STRUCTURE; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; THEORY;

EID: 0030887951     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9612662     Document Type: Article

References (31)

1. (a) Wrighton, M. S.; Abrahamson, H. B.; Morse, D. L. J. Am. Chem. Soc. 1976, 98, 4105.
2. (b) Dahlgren, R. M.; Zink, J. I. Inorg. Chem. 1977, 16, 3154.
3. (c) Moralejo, C.; Langford, C. H.; Sharma, D. K. Inorg. Chem. 1989, 28, 2205.
4. (d) Moralejo, C.; Langford, C. H. Inorg. Chem. 1991, 30, 567.
5. (e) Wrighton, M.; Hammond, G. S.; Gray, H. B. Mol. Photochem. 1973, 5, 179.
6. (f) Wrighton, M. Inorg. Chem. 1974, 13, 905.
7. (g) Schweuzer, G.; Darensbourg, M. Y.; Darensbourg, D. J. Inorg. Chem. 1972, 11. 1967.
8. Zink, J. I. J. Am. Chem. Soc. 1972, 94, 8039.
9. Van Quickenbourne, H. G.; Ceulemans, A. J. J. Am. Chem. Soc. 1977, 99, 2208.
10. (a) Tutt, L.; Zink, J. I. J Am. Chem. Soc. 1986, 108, 5830.
11. (b) Shin, K.-S.; Zink, J. I. Inorg. Chem. 1989, 28, 4358.
12. Johnson, F. P. A.; George, M. V.; Morrison, S. L.; Turner, J. J. J. Chem. Soc., Chem. Commun. 1995, 391.
13. Morrison, S. L.; Turner, J. J. J. Mol. Stuct. 1994, 39, 317.
14. For example: Matsubara, T.; Daniel, C.; Veillard, A. Organometallics 1994, 13, 4905.
15. (a) Couty, M.; Hall, M. B. J. Comp. Chem. 1996, 17, 1359.
16. (b) Ross, R. B.; Powers, J. M; Atashroo, T.; Ermler, W. C.; LaJohn, L. A.; Christiansen, P. A. J. Chem. Phys. 1990, 93, 6654.
17. (a) Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian Basis Sets for Molecular Calculations; Elsevier: Amsterdam, 1984.
18. (b) Stevens, W. J.; Basch, H.; Krauss, M. J. Chem. Phys. 1984, 81, 6026.
19. Ehlers, A. W.; Frenking G. J. Am. Chem. Soc. 1994, 116, 1514.
20. (a) Dupuis, M.; Spangler, D.; Wendolowski, J. NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS). Guest, F. M.; Fantucci, P.; Harison, R. J.; Kendrick, J.; van Lenthe, J. H.; Shoeffel, K.; Sherwood, P. GAMESS-UK; CFS Ltd.: Darensbury, UK, 1993.
21. (a) Dupuis, M.; Spangler, D.; Wendolowski, J. NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS). Guest, F. M.; Fantucci, P.; Harison, R. J.; Kendrick, J.; van Lenthe, J. H.; Shoeffel, K.; Sherwood, P. GAMESS-UK; CFS Ltd.: Darensbury, UK, 1993.
22. (b) Frisch, M. J.; Trucks, W. G.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Jonson, B. G.; Schlegel, H. B.; Robb, M. A.; Reploge, 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 92, Revision C; Gaussian Inc.: Pittsburgh, PA, 1992.
23. (a) Brown, R. A.; Dobson, G. R. Inorg. Chim. Acta 1972, 6, 65.
24. (b) Angelici, R. J.; Malone, M. D. Inorg. Chem. 1967, 6, 1731.
25. (c) Dennenberg, R. J.; Darensbourg, D. J. Inorg. Chem. 1972, 11, 72.
26. (a) Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab initio Molecular Orbital Theory; John Wiley: New York, 1986.
27. (b) Bauschlicher, C. W., Jr.; Langhoff, S. R. Chem. Rev. 1991, 91, 701.
28. Turner, J. J.; George, M. W.; Jonson, F. P. A.; Westwell, J. R. Coord. Chem. Rev. 1993, 125, 101.
29. -1. Clark, I. P.; George, M. W.; Turner, J. J. Unpublished results.
30. Incorvia, M. J.; Zink, J. I. Inorg. Chem. 1974, 13, 2489.
31. Wieland, S.; Eldick, R. van; Crane, D. R.; Ford, P. C. Inorg. Chem. 1989, 28, 3663.