Magnesium dichloride effect in ethylene polymerization reactions: a comparative DFT study of Mg-containing and Mg-free post-titanocene catalytic systems

A DFT study of the bi- and trinuclear heterocomplexes of Ti, Al and Mg revealed a higher reactivity of Mg-containing compounds toward ethylene, as compared to Mg-free systems; this explains a significant activation effect of Mg-containing compounds on thecatalytic activity of the Ti complexes in ethylene polymerization.