On the electronic structure of bis(η5-cyclopentadienyl) titanium

Journal of Physical Chemistry A

Volumn 106, Issue 34, 2002, Pages 7921-7926

  Freitag, Mark A ^a   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

WAVE FUNCTIONS;

DIMERS; DISCRETE FOURIER TRANSFORMS; ELECTRONIC STRUCTURE; GROUND STATE; MONOMERS; SYNTHESIS (CHEMICAL);

ORGANOMETALLICS;

EID: 0037194985     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0210226     Document Type: Article

References (43)

1. Beckhaus, R.; Togni, A.; Halterman, R.L. Metallocenes; Wiley-VCH: New York, 1998; Vol. 1, Chapter 4.
2. Fischer, A.K.; Wilkinson, G. Inorg. Nucl. Chem. 1956, 2, 149.
3. Dunitz, J.D.; Orgel, L.E. Nature 1953, 171, 121.
4. Dunitz, J.D.; Orgel, L.E. J. Chem. Phys. 1955, 23, 954.
5. Jaffé, H.H. J. Chem. Phys. 1953, 21, 156.
6. Moffitt, W. J. Am. Chem. Soc. 1954, 76, 3386.
7. Kealy, T.J.; Pauson, P.L. Nature, 1951, 168, 1039.
8. Liehr, A.D.; Ballhausen, C.J. Acta Chem. Scand. 1957, 11, 207.
9. Matsen, F.A. J. Am. Chem. Soc. 1959, 81, 2023.
10. Robertson, R.E.; McConnell, H.M. J. Phys. Chem. 1960, 64, 70.
11. Scott, D.R.; Becker, R.S. J. Chem. Phys. 1961, 35, 516.
12. Yamazaki, M. J. Chem. Phys. 1956, 24, 1260.
13. Watt, G.W.; Baye, L.J. J. Inorg. Nucl. Chem. 1964, 26, 2099.
14. Watt, G.W.; Baye, L.J.; Drummond, F.O. J. Am. Chem. Soc. 1966, 88, 1138.
15. Calderazzo, F.; Salzmann, J.J.; Mosimann, P. Inorg. Chim. Acta 1967, 1, 65.
16. Salzmann, J.J.; Mosimann, P. Helv. Chim. Acta 1967, 50, 1831.
17. Brintzinger, H.H.; Bartell, L.S. J. Am. Chem. Soc. 1970, 92, 1105.
18. Schachtschneider, J.H.; Prins, R.; Ros, P. Inorg. Chim. Acta 1967, 1, 462.
19. Rettig, M.F.; Drago, R.S. J. Am. Chem. Soc. 1969, 91, 3432.
20. Brintzinger, H.H.; Bercaw, J.E. J. Am. Chem. Soc. 1970, 92, 6182.
21. Marvich, R.H.; Brintzinger, H.H. J. Am. Chem. Soc. 1971, 93, 2046.
22. Cotton, F.A.; Wilkinson, G. Advanced Inorganic Chemistry, 5th ed.; Wiley-Interscience: New York, 1988.
23. Lauher, J.W.; Hoffmann, R. J. Am. Chem. Soc. 1976, 98, 1729.
24. Clack, D.W.; Warren, K.D. Inorg. Chim. Acta 1978, 30, 251.
25. Hehre, W.J.; Ditchfield, R.; Pople, J.A. J. Chem. Phys. 1972, 56, 2257; Pople, J.A. J. Chem. Phys. 1975, 62, 2921.
26. Hehre, W.J.; Ditchfield, R.; Pople, J.A. J. Chem. Phys. 1972, 56, 2257; Pople, J.A. J. Chem. Phys. 1975, 62, 2921.
27. Dunning, T.H., Jr.; J. Chem. Phys. 1971, 55, 716; McClean, A.D.; Chandler, G.S. J. Chem. Phys. 1980, 72, 5639; Watchers, A.J.H. J. Chem. Phys. 1970, 52, 1033.
28. Dunning, T.H., Jr.; J. Chem. Phys. 1971, 55, 716; McClean, A.D.; Chandler, G.S. J. Chem. Phys. 1980, 72, 5639; Watchers, A.J.H. J. Chem. Phys. 1970, 52, 1033.
29. Dunning, T.H., Jr.; J. Chem. Phys. 1971, 55, 716; McClean, A.D.; Chandler, G.S. J. Chem. Phys. 1980, 72, 5639; Watchers, A.J.H. J. Chem. Phys. 1970, 52, 1033.
30. For the 6-31G** basis: Rassolov, V.A.; Pople, J.A.; Rather, M.A.; Windus, T.L. J. Chem. Phys. 1998, 109, 1223.
31. For the PVTZ basis: Glezakou, V.A.; Gordon, M.S. J. Phys. Chem. A 1997, 101, 8714.
32. Becke, A.D. Phys. Rev. A 1988, 38, 3098; J. Chem. Phys. 1993, 98, 1372, 5648.
33. Becke, A.D. Phys. Rev. A 1988, 38, 3098; J. Chem. Phys. 1993, 98, 1372, 5648.
34. 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.J.; Windus, T.L.; Dupuis, M.; Montgomery, J.A. J. Comput. Chem. 1993, 14, 1347.
35. 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 94, Revision E.2; Gaussian, Inc., Pittsburgh, PA, 1995.
36. Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1.
37. Watts, J.D.; Gauss, J.; Bartlett, R.J. J. Chem. Phys. 1993, 98, 8718.
38. Miller, W.H.; Handy, N.C.; Adams, J.E. J. Chem. Phys. 1980, 72, 99-112.
39. Kudo, T.; Gordon, M.S. J. Chem. Phys. 1995, 102, 6805.
40. Webb, S.P.; Gordon, M.S. J. Chem. Phys. 1998, 109, 919.
41. Webb, S.P.; Gordon, M.S. J. Am. Chem. Soc. 1998, 120, 3846.
42. Gordon, M.S.; Schmidt, M.W.; Chaban, G.M.; Glaesemann, K.R.; Stevens, W.J.; Gonzales, C. J. Chem. Phys. 1999, 110, 4199.
43. Hitchcock, P.B.; Kerton, F.M.; Lawless, G.A. J. Am. Chem. Soc. 1998, 120, 10264.