National Institute for Nanotechnology, National Research Council of Canada, 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2 M9 (Canada).
Angew Chem Int Ed Engl. 2014 Jul 21;53(30):7879-82. doi: 10.1002/anie.201403541. Epub 2014 Jun 10.
Isolation of chiral molecules as pure enantiomers remains a fundamental challenge in chemical research. Enantioselective enrichment through preferential crystallization is an efficient method to achieve enantiopure compounds, but its applicability depends on the relative stability of the enantiopure and racemic crystal forms. Using a simple thermodynamic model and first-principles density-functional calculations, it is possible to predict the difference in solubility between the enantiopure and racemic solid phases. This approach uses dispersion-corrected density functionals and is capable of accurately predicting the solution-phase entantiomeric excess to within about 10 % of experimental measurements on average. The accuracy of the exchange-hole dipole moment (XDM) model of dispersion enables the viability of the proposed method.
手性分子作为纯对映异构体的分离仍然是化学研究中的一个基本挑战。通过优先结晶进行对映体富集是获得对映纯化合物的有效方法，但它的适用性取决于对映纯和外消旋晶体形式的相对稳定性。使用简单的热力学模型和第一性原理密度泛函计算，可以预测对映纯和外消旋固相之间的溶解度差异。该方法使用色散校正的密度泛函，并能够准确预测溶液相中对映过量值，平均误差约为实验测量值的 10%。色散的交换空穴偶极矩（XDM）模型的准确性使得所提出的方法具有可行性。
