Comparison of α CH and CF activation in alkyl transition metal complexes: A DFT and CASSCF study

Molecular Physics

Volumn 100, Issue 4, 2002, Pages 533-540

  Gérard, Hélène ^a   Davidson, Ernest R ^b   Eisenstein, Odile ^a  

^a CNRS   (France)

^b INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ANALYSIS; ACTIVATION ENERGY; AROMATIC HYDROCARBONS; CHEMICAL BONDS; ELECTRON ENERGY LEVELS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

ELECTRON MIGRATIONS;

TRANSITION METAL COMPOUNDS;

EID: 1642467713     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970110092357     Document Type: Conference Paper

References (30)

1. Burdeniuc, J., Jedlicka, B., and Crabtree, R.H., 1997, Chem. Ber., 130, 145.
2. Richmond, T.G., 1999, Topics in Organometallic Chemistry, edited by S. Murai (Berlin: Springer-Verlag) p. 244.
3. Richmond, T.G., 2000, Angew. Chem. Intl Edn Engl., 39, 3241.
4. Aizenberg, M., and Milstein, D., 1994, Science, 265, 359.
5. Braun, T., Foxon, S.P., Perutz, R.N., and Walton, P.H., 1999, Angew. Chem. Intl Edn Engl., 38, 3326.
6. Bosque, R., Fantacci, S., Clot, E., Maseras, F., Eisenstein, O., Perutz, R.N., Renkema, K.B., and Caulton, K.G., 1998, J. Amer. Chem. Soc., 120, 12634, and references therein.
7. Su, M.D., and Chu, S.-Y., 1997 J. Amer. Chem. Soc., 119, 10178.
8. Barrio, P., Casterlenas, R., Esteruelas, M.A., Lledós, A., Maseras, F., Oñate, E., and Tomàs, J., 2001, Organometallics, 20, 442, and references therein.
9. Crabtree, R.H., 2001, The Organometallic Chemistry of the Transition Metals, 3rd Edn (New York: Wiley) p. 189.
10. Coalter III, J.N., Bollinger, J.C., Huffman, J.C., Werner-Zwanziger, U., Caulton, K.G., Davidson, E.R., Gérard, H., Clot, E., and Eisenstein, O., 2000, New J. Chem., 24, 9.
11. Rachidi, I.E.-I., Eisenstein, O., and Jean, Y., 1990, New J. Chem., 14, 671; Rehl, J.-F., Jean, Y., Eisenstein, O., and Pélissier, M., 1992, Organometallics, 11, 729.
12. Rachidi, I.E.-I., Eisenstein, O., and Jean, Y., 1990, New J. Chem., 14, 671; Rehl, J.-F., Jean, Y., Eisenstein, O., and Pélissier, M., 1992, Organometallics, 11, 729.
13. Trnka, T.M., and Grubbs, R.H., 2001, Accounts Chem. Res., 34, 18.
14. Ujaque, G., Cooper, A.C., Maseras, F., Eisenstein, O., and Caulton, K.G., 1998, J. Amer. Chem. Soc., 120, 361.
15. Huang, D., Streib, W.E., Eisenstein, O., and Caulton, K.G., 1997, Angew. Chem. Intl Edn Engl., 36, 2004.
16. Sanford, M.S., Henling, L.M., Day, M.W., and Grubbs, R.H., 2000, Angew. Chem. Intl, Edn Engl., 39, 3451; Coalter III, J.N., Bollinger, J.C., Eisenstein, O., and Caulton, K.G., 2000 New J. Chem., 24, 925.
17. Sanford, M.S., Henling, L.M., Day, M.W., and Grubbs, R.H., 2000, Angew. Chem. Intl, Edn Engl., 39, 3451; Coalter III, J.N., Bollinger, J.C., Eisenstein, O., and Caulton, K.G., 2000 New J. Chem., 24, 925.
18. Brookhart, M., and Green, M.L.H., 1983 J. Organometal. Chem., 250, 395.
19. Gonzalez, C., and Schlegel, H.B,. 1990, J. phys. Chem., 94, 5523.
20. Borden, W.T., and Davidson, E.R., 1996, Accounts Chem. Res., 29, 67.
21. Bender, C.F., and Dawdson, E.R., 1967, J. Chem. Phys., 47, 360.
22. Watson, L.A., Yandulov, D.V., and Caulton, K.G., 2001, J. Amer. Chem. Soc., 123, 603.
23. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, Jr., J.A., Stratmann, R.E., Burant, J.C., Daprich, S., Millam, J.M., Daniels, A.D., Kudin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Baboul, A.G., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Gonzalez, C., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Andres, J.L., Gonzalez, M., Head-gordon, M., Replogle, E.S., Pople, J.A., 1998, Gaussian 98, Revision A.7 (Pittsburg, PA: Gaussian, Inc.).
24. Becke, A.D., 1993, J. Chem. Phys., 98, 5648.
25. Perdew, J.P., and Wang, Y., 1992, Phys. Rev. B, 45, 13244.
26. Hay, P.J., and Wadt, W.R., 1985, J. Chem. Phys., 82, 299.
27. Wadt, W.R., and Hay, P.J., 1985, J. Chem. Phys., 82, 284.
28. Hölwarth, A.H., Böhme, M.B., Dapprich, S., Ehlers, A.W., Gobbi, A., Jonas, V., Köhler, K.F., Stegmann, R., Veldkamp, A., and Frenking, G., 1993, Chem. Phys. Lett., 208, 237.
29. Hariharan, P.C., and Pople, J.A., 1973, Theoret. chim. Acta, 28, 213.
30. Roos, B.O., 1987. Adv. Chem. Phys., 69, 399.