Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations

Abstract

Computational studies have delivered valuable mechanistic insights into thiol Michael additions, which are important CS bond-forming reactions used in biological and materials chemistry. The field has delivered a wealth of understanding about the ways in which substituents, catalysts, and the local environment influence the addition pathway. Several mechanistic scenarios are now recognized, differing with respect to the energies and timing of the bond-forming processes. While technical challenges still exist, the field has advanced to such an extent that full-scale simulations of the additions of Michael acceptors to protein thiol groups are now possible.

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