Counteranion Effects on the Zirconocene Polymerization Catalyst Olefin Complex from QM/MM Molecular Dynamics Simulations

We have used QM/MM molecular dynamics simulations of the olefin-bound borate ion pair of the mainstay zirconocene catalyst ([Cp2Zr(C2H5)(C2H4)]+[CH3B(C6F5)3]−) to examine the effects of the counteranion on the active catalyst. Free energy perturbation/molecular dynamics calculations show that the α-...

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Bibliographic Details
Published inOrganometallics Vol. 30; no. 8; pp. 2071 - 2074
Main Authors Rowley, Christopher N, Woo, Tom K
Format Journal Article
LanguageEnglish
Published American Chemical Society 25.04.2011
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Summary:We have used QM/MM molecular dynamics simulations of the olefin-bound borate ion pair of the mainstay zirconocene catalyst ([Cp2Zr(C2H5)(C2H4)]+[CH3B(C6F5)3]−) to examine the effects of the counteranion on the active catalyst. Free energy perturbation/molecular dynamics calculations show that the α-agostic configuration is stabilized by 1 kcal mol−1 when the counteranion is present, which we attribute to the larger counteranion−dipole interaction of the more polar α-agostic structure.
ISSN:0276-7333
1520-6041
DOI:10.1021/om101188t