Journal of the American Chemical Society, Vol.135, No.7, 2482-2485, 2013
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.