Ti–C bond formation reactions in post-titanocene catalytic systems for alkene polymerization: a DFT study

The quantum-chemical modeling of post-titanocene catalytic systems for alkene polymerization suggests that the activation effect of Mg-containing compounds in alkene polymerization can be caused by a greater exothermicity of Cl ligand exchange in bi- and trinuclear heterocomplexes of Ti, Mg and Al for the alkyl group of AlR₃ with respect to a Ti complex and their higher stability and reactivity toward alkenes, as compared to Ti and Al compounds formed in the Mg-free system.