Prediction of Catalyst and Substrate Performance in the Enantioselective Propargylation of Aliphatic Ketones by a Multidimensional Model of Steric Effects

Abstract

The effectiveness of a new asymmetric catalytic methodology is often weighed by the number of diverse substrates that undergo reaction with high enantio­selectivity. Here we report a study that correlates substrate and ligand steric effects to enantio­selectivity for the prop­argyl­ation of aliphatic ketones. The mathematical model is shown to be highly predictive when applied to substrate/catalyst combinations outside the training set