Laura Falivene

[ 1 ] - Testing DFT ability to predict the stereoselectivity of group 4 metallocenes in propylene polymerization

In this study we have tested the ability of a standard DFT computational protocol to reproduce the experimentally obtained stereoselectivity of 26 different C2-symmetric zirconocene catalysts active in propylene polymerization. The catalysts were chosen for their relevance in metallocene catalyzed polymerization of propylene. To this end, primary insertion of both si- and re-propylene enantiofa...