By Feliu Maseras; Agustí Lledós
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Am. Chem. Soc. 1999, 121, 6479. ; Landis, C. R. J. Am. Chem. Soc. 2000, 722, 12714. ; Pericàs, M. ; Lledós, A. J. Org. Chem. 2000, 65, 7303. Carbó, J. ; van Leeuwen, P. W. N. M. J. Am. Chem. Soc. 2001, 123, 7630. Harvey, J. N. Computational Organometallic Chemistry, T. ; Marcel Dekker: New York, 2001, page 291. ; Grossmann, U. ; Gross, E. K. U. Phys. Rev. Lett. 1996, 76, 12. Harvey, J. ; Aschi, M. Phys. Chem. Chem. Phys. 1999, 1, 5555. ; Akermark, B. Chem. Eur. J. 2002, 8, 2568. ; de Visser, S.
BP86 calculations we performed on the fragment confirm this framework. The mechanism generally accepted for olefin polymerization catalyzed by group 3 and 4 transition metals is reported in Figure 3, ands it is named after Cossee [27-29]. It substantially occurs in two steps; i) olefin coordination to a vacant site; ii) alkyl migration of the growing chain to the olefin. Green, Rooney and Brookhart [30, 31] slightly modified this mechanism with the introduction of a stabilizing interaction which would facilitate the insertion reaction.
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