Exploring the activation of olefin polymerisation catalysts with density functional theory

Density Functional Theory has been used to study the activation of different olefin polymerisation catalysts by different activators. The results show that biscyclopentadienyl catalyst systems would act as the best catalysts and the activators of the type [CPh3+][A−] would be the best at activating such systems. The competition between different species present in solution for the vacant active site in the catalyst was studied for the [(1,2Me2Cp)2ZrMe+][B(C6F5)3CH3−] system and the pre‐catalyst and AlMe3 were found to be the compounds most likely to form dormant products in solution.