Abstract
Cyclometallation of olefins with AlEt3 in the presence of Cp2ZrCl2 affording five-membered monosubstituted cyclic organoaluminum compounds, was studied by the semiempirical quantum-chemical PM3 method. The proposed model of catalytic cycloalumination of styrene catalyzed by Cp2ZrCl2 is in a good accordance with experimental data obtained by dynamic NMR spectroscopy.
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Rusakov, S.V., Khalilov, L.M., Parfenova, L.V. et al. Synthesis and transformations of metallacycles. 27. Quantum-chemical study of the mechanism of styrene catalytic cyclometallation with triethylaluminum in the presence of Cp2ZrCl2. Russian Chemical Bulletin 50, 2336–2345 (2001). https://doi.org/10.1023/A:1015019109791
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DOI: https://doi.org/10.1023/A:1015019109791