Reaction Dynamics of β-Hydrogen Transfer in the Zirconocene Olefin Polymerization Catalyst: A DFT Path Sampling Study

The reaction dynamics of β-hydrogen transfer in the zirconocene olefin polymerization catalyst was modeled using DFT path sampling. Trajectories were found to cross the reaction barrier at a broad range and showed that Zr−H bonding increases during the reaction due to dynamic effects and a Zr−(η²-C₂H₄) fluctuation is critical to inducing the transfer.