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

摘要

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 enantio-selectivity induced by these metal-ligand complexes.The application of asymmetric catalysis to the large-scale synthesis of medicines is a desired strategy within the pharmaceutical chemistry.Despite its relevance,the economic constraints and the lack of process robustness are still key issues to solve.