Molecular structures for azatitanatranes

Organometallics

Volumn 16, Issue 2, 1997, Pages 158-162

  Rioux, Frank ^a,b   Schmidt, Michael W ^a   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

^b Global Business Leadership Department   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 1642425182     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om960567h     Document Type: Article

References (20)

1. Windus, T. L.; Schmidt, M. W.; Gordon, M. S. J. Am. Chem. Soc. 1994, 116, 11449-11455.
2. Schmidt, M. W.; Windus, T. L.; Gordon, M. S. J. Am. Chem. Soc. 1995, 117, 7480-7486.
3. Verkade, J. G. Acc. Chem. Res. 1993, 26, 483-489.
4. Cummings, C. C.; Schrock, R. R.; Davis, W. M. Organometallics 1992, 11, 1452-1454.
5. Schrock, R. R.; Cummings, C. C.; Wilhelm, T.; Lin, S.; Reid, S. M.; Kol, M.; Davis, W. M. Organometallics 1996, 15, 1470-1476.
6. Duan, Z.; Verkade, J. G. Inorg. Chem. 1995, 34, 4311-4316.
7. Duan, Z.; Naiini, A. A.; Lee, J.-H.; Verkade, J. G. Inorg. Chem. 1995, 34, 5477-5482.
8. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363.
9. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036. This has been extended to triple-ζ quality by using d functions (developed by: Rappe, A. K.; Smedley, T. A.; Goodard, W. A., III. J. Phys. Chem. 1981, 85, 2607-2611), deleting Wachters' most diffuse s function ζ = 0.0333, adding an s function with ζ= 0.209 to better describe the 3s-4s region, and adding two p functions ζ= 0.1506 and 0.0611 to allow for a 4p.
10. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036. This has been extended to triple-ζ quality by using d functions (developed by: Rappe, A. K.; Smedley, T. A.; Goodard, W. A., III. J. Phys. Chem. 1981, 85, 2607-2611), deleting Wachters' most diffuse s function ζ = 0.0333, adding an s function with ζ= 0.209 to better describe the 3s-4s region, and adding two p functions ζ= 0.1506 and 0.0611 to allow for a 4p.
11. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1981, 85, 2607-2611.
12. (b) Gordon, M. S. Chem. Phys. Lett. 1980, 76, 163-168.
13. (c) Hariharan, P. C.; Pople, J. A. Theoret. Chim. Acta 1973, 28, 213-222.
14. (a) Pulay, P.; Fogarasi, G.; Pang, F.; Boggs, J. E. J. Am. Chem. Soc. 1979, 101, 2550-2560.
15. (b) Fogarasi, G.; Zhou, X.; Taylor, P. W.; Pulay, P. J. Am. Chem. Soc. 1992, 114, 8191-8201.
16. Pipek, J.; Mezey, P. G. J. Chem. Phys. 1989, 90, 4916-4926.
17. Atomic radii were taken from: Emsley, J. The Elements, 2nd ed.; Clarendon Press: Oxford, U.K., 1991.
18. Brodskaya, E. I.; Voronkov, M. G. Bull. Acad. Sci. USSR, Chem. Sci. (Engl. Transl.) 1986, 1546.
19. Carpenetti, D. W.; Kloppenburg, L.; Kupec, J. T.; Petersen, J. L. Organometallics 1996, 15, 1572-1581.
20. 3N or any of the other compounds considered in this study are available by e-mail from frioux@csbsju.edu.