Prediction of solid solution formation in a family of diastereomeric salts. A molecular modeling study

Super-cells containing different ratios of resolving agents in the diastereomeric salts are constructed and optimized and their lattice energy is computed as well as the energy difference between these simulated solid solutions and the native structures are related in an understandable fashion to the probability of solid solution formation. This is applied to a family of diastereomeric salts of ephedrine and cyclic phosphoric acids.