Two central goals in chemical synthesis involving catalysts are maximizing the reactivity and rate while controlling the selectivity. Theoretical predictions and recent experiments have shown that it is possible to dramatically change the selectivity of catalysts by applying an external electric field by differentially stabilizing transition states leading to different products. However, there remain significant opportunities for understanding and optimizing this effect. Here we present preliminary results obtained in collaboration with undergraduate students at Chatham University which show how the combination of molecular dynamics simulations and electronic structure calculations can be used to rationalize the ability to control reactions using electric fields and suggest methods to enhance the selectivity of these processes.

Controlling activation barriers of catalysts with external electric fields

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.