Toward a Computational Tool Predicting the Stereochemical Outcome of Asymmetric Reactions: Development and Application of a Rapid and Accurate Program Based on Organic Principles

Finding an ACE in the deck: The newly developed program ACE 1.0 (ACE= asymmetric catalyst evaluation) rapidly and accurately predicts the stereochemical outcome of asymmetric reactions. Application of ACE to asymmetric Diels–Alder cycloadditions and organocatalyzed aldol reactions demonstrates high accuracy (see picture; R=iPr (2 a), Me (2 b), Ph (2 c)).