Computational methods for asymmetric catalysis

Abstract

Impressive progress in computational asymmetric catalysis has been made in the past twenty years owing to advancements in algorithm and method development for predicting catalyst enantioselectivity. These methods/algorithms describe reactions that can be categorized into two groups: reactions where the mechanism (or transition state for the enantioselective step) is known and used to determine catalyst stereoselectivity by modelling the diastereomeric transition states and reactions where knowledge of the mechanism is not required and leveraging experimental data to establish correlations between reaction descriptors and enantioselectivity is imperative. Although these methods have reached a suitable level of proficiency for the prediction of enantioselectivity, this field remains largely unexplored/underused by experimental chemists. In this Review we aim to shed light on the models, methods and applications used in asymmetric synthesis, with accessible language suitable for experimental chemists. Our hope is that these methods will ultimately be adopted by synthetic chemists for the design of new catalysts. The capability and importance of computational methods in organic chemistry is steadily increasing. This Review provides an overview of computational methods for the design of asymmetric catalysts, with the aim of avoiding specialist computational language to make the field more accessible to experimental chemists.