Prediction of catalyst and substrate performance in the enantioselective propargylation of aliphatic ketones by a multidimensional model of steric effects.

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.