A major challenge in chemical synthesis is controlling product selectivity of reactions in order to improve efficiency and save time and resources making unwanted product. Electric fields are known to be important in a wide variety of reactions, ranging from enzymatic to acid-based reactions. Recent work has shown that, on a catalytic interface, the products of chemical reactions with competing pathways can be favored by up to 2 orders of magnitude in the presence of an external electric field. However, the ability to apply these techniques to a wider class of reactions requires a detailed theoretical understanding of the underlying mechanism. The reaction directly involved in this study consists of a catalyzed epoxide separation to form either an aldehyde product or ketone product. Here, molecular dynamic simulations and electronic structure calculations are used to analyze the rate determining step of the reaction. We consider the role of ions and solvent interaction in the polarizability and differential stabilization of the two competing transition states of the rate limiting reaction between the carbocation intermediate and the product.<br/>

Controlling catalytic selectivity using an electric field

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.