Model of Temperature Cycle‐Induced Deracemization via Differences in Crystal Growth Rate Dispersion

Abstract

AbstractA racemic suspension of a conglomerate‐forming system can be converted to a homochiral suspension where the solute in the solution phase undergoes fast racemization through temperature fluctuations, i.e., temperature cycle‐induced deracemization. Previously, a mathematical model of chiral symmetry breaking due to differences in distributions of crystal growth rate activities between the two enantiomorphs was proposed. This model was a simplification since it used a very low number of crystals. Herein, the deracemization process was simulated using continuous distributions for the population of crystals and the growth rate of crystals which results in far more accurate simulations. The mechanism produces results similar to that achieved in experiments. The results from the gCrystal program demonstrated that complete chiral conversion to the enantiomorph with the wider dispersion in growth rate activity occurred in the solid phase.