Department of Chemistry, Texas A&M University, College Station, TX 77842, USA.
Chem Soc Rev. 2018 Feb 19;47(4):1142-1158. doi: 10.1039/c6cs00475j.
Chiral phosphoric acids (CPAs) have emerged as powerful organocatalysts for asymmetric reactions, and applications of computational quantum chemistry have revealed important insights into the activity and selectivity of these catalysts. In this tutorial review, we provide an overview of computational tools at the disposal of computational organic chemists and demonstrate their application to a wide array of CPA catalysed reactions. Predictive models of the stereochemical outcome of these reactions are discussed along with specific examples of representative reactions and an outlook on remaining challenges in this area.
手性磷酸（CPAs）已成为不对称反应的有力有机催化剂，计算量子化学的应用揭示了这些催化剂的活性和选择性的重要见解。在本教程综述中，我们提供了计算有机化学家可用的计算工具概述，并展示了它们在广泛的 CPA 催化反应中的应用。讨论了这些反应立体化学结果的预测模型，以及具有代表性的反应的具体示例，并对该领域的剩余挑战进行了展望。
