Theoretical Prediction of the Enantiomeric Excess in Asymmetric Catalysis. An Alignment-Independent Molecular Interaction Field Based Approach

Abstract

[reaction: see text] The enantiomeric excess of three different asymmetric catalyses has been predicted in excellent agreement with the experiments using a 3D-QSPR approach. In particular, GRid INdependent Descriptors generated from molecular interaction fields together with a simple partial least-squares method were found to be adequate to describe the enantioselectivity induced by these metal-ligand complexes.