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The pure BP86 and BPW91 functionals, and the MP2 geometry show slightly shorter Zr– C(ethene) distances. 9 kcal/mol. 0 kcal/mol, depending on the particular geometry considered. In the case of the B3LYP and MP2 geometries we also evaluated the influence of the BSSE on the binding energy with the counterpoise approach of Boys and Bernardi . The BSSE is definitely large, roughly 8 and 13 kcal/mol at the B3LYP and MP2 level, respectively, and strongly reduces the B3LYP and MP2 uptake energies from roughly 22 and 31 kcal/mol to roughly 14 and 18 kcal/mol, respectively.
Van Lenthe, J. , Kluwer: Dordrecht, 1995. Musaev, D. ; Morokuma, K. Advances in Chemical Physics, Rice, S. , Wiley: New York 1996; Vol. 45, p 61. ; Frenking, G. Chem. Rev. 2000, 100, 439. Ziegler, T. J. Chem. , Dalton Trans. 2002, 642. ; Herrmann, W. ; VCH-Wiley: New York, 1996. Comprehensive Asymmetric Catalysis, Jacobsen, E. ; Springer: Berlin, 1999. Inorganic and Organometallic Reaction Mechanisms, Atwood, J. ; Wiley: New York, 1997. Hoffmann R. J. Chem. Phys. 1963, 39, 1397. Hückel, E. Z.
30 Å, for the emerging C–C bond. 17 Å. 14 Å. As reasonable, to longer C1–C2 distances in the transition state correspond shorter and longer Zr–C1 and Zr–C3 distances which correspond to the Zr–C which are going to be broken and formed, respectively. 14 Å. 20 Å. 2 kcal/mol only. The BnLYP functionals predict relatively higher insertion barriers, and the higher is the amount of HF exchange the higher is the insertion barrier. 3 kcal/mol), in agreement with previous results [35, 39, 40]. 9 kcal/mol, very close to the B3LYP value.