Computational design of heterogeneous olefin polymerization catalysts based on high-precision modeling

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Advances in computational chemistry have enabled quantum chemical interpretation for a variety of experimental results on heterogeneous catalysis. On the other hand, in-silico design of performant heterogeneous catalysts has been scarcely reported. In this study, we aimed at the first ab-initio design of donor molecules for heterogeneous Ziegler-Natta olefin polymerization on the basis of a high-precision molecular model of the catalyst surfaces that was recently proposed by us.The model was further sophisticated by adding deactivation reactions of donors into consideration. We have succeeded to quantitatively reproduce experimental data on the performance of a variety of donors in propylene polymerization by calculated properties. The obtained relationships can be utilized for the first in-silico design of donor molecules.