Modeling of the interactions between the catalytic sites, the monomer, the co-catalyst and ligands in heterogeneous Ziegler-Natta catalysis of polyethylene and polypropylene polymerization

By using quantum chemistry methods, we modelize the polymerization reactions of polyethylene and polypropylene with Ziegler-Natta catalysts. We are interested in the insertion reaction of the monomern the hydrogen transfer, the activation of the active site by co-catalysts and selectivity / regio selectrivity effects.