Computational Evaluation and Design of Polyethylene Zirconocene Catalysts with Noncovalent Dispersion Interactions

Zirconocene catalysts are capable of inducing ethylene polymerization to generate a variety of polyethylene polymers with the incorporation of a co-monomer into the growing polyethylene chain. The amount of co-monomer incorporation depends on the rate of insertion of ethylene versus co-monomer. Previously, the design of zirconocene catalysts to control α-olefin co-monomer incorporation during ethylene polymerization catalysis generally focused on repulsive steric interactions. Here, we demonstrate through computational catalyst analysis and design that stabilizing noncovalent dispersion-type interactions can be used to significantly modulate 1-hexene incorporation during ethylene co-polymerization catalysis.