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Reaction Dynamics of β-Hydrogen Transfer in the Zirconocene Olefin Polymerization Catalyst: A DFT Path Sampling Study
journal contributionposted on 2008-12-22, 00:00 authored by Christopher N. Rowley, Tom K. Woo
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.