Prediction of Soai Reaction Enantioselectivity Induced by Crystals of<i>N</i>-(2-Thienylcarbonyl)glycine

Abstract

The enantioselectivity of the autocatalytic alkylation of 2- tert -butylpyrimidyl-5-carbaldehyde, initiated by chiral crystals of N -(2-thienylcarbonyl)glycine, is predicted computationally. The results are in accord with the correlation of the stereochemical outcome of the reaction and the absolute structure of the crystals determined by the anomalous dispersion of X-rays and circular dichroism spectroscopy.