The carbonyl-olefin metathesis reaction has recently been made catalytic via Lewis acids, enabling the production of new C-C bonds under mild conditions. The most active catalyst, FeCl<sub>3</sub>, has multiple coordination modes that are conceivable under the reaction conditions. For instance, it may dimerize, ionize, or coordinate with byproducts of the reaction. These changes in catalyst behavior dictate the progress of the catalytic reaction, ultimately controlling the range of accessible conditions that enable metathesis. This talk will discuss the factors that our group has found to influence the chemical structure and nature of the catalyst. The lens of quantum chemical simulation will be shown to be informative to ongoing experimentation, towards developing catalytic reactions of wider scope and activity.

Activity and inactivity in catalysis: Simulations of metathesis

ACS Spring 2022

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