DFT study of the activation of dimethylzirconocenes by aluminium-containing activators

The participation of two and three A≡ Lewis acid sites in the formation of the catalytic particle Cp^*₂ZrMe⁺A⁻ for olefin polymerization reactions stabilizes it with respect to neutral precursor Cp^*₂ZrMe₂ and AlMe₂X, and decreases the energy of heterolysis, i.e., complete spatial separation of the ions Cp^*₂ZrMe⁺ and A⁻, enhancing the catalytic activity of these particles in olefin polymerization.