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

Abstract

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