DFT Calculations in Asymmetric Catalytic Reaction Systems

不对称催化为高效和环保的药品、医药中间体和精细化学品的生产提供了令人兴奋的机会。使用无金属催化剂的有机催化/反应领域的最新进展不仅为实际应用开辟了进一步的机会，而且为旨在基本了解化学反应性的研究开辟了进一步的机会。最值得注意的是，这项工作的结果已经开始触及有关化学复杂性起源的有趣问题，这些问题来自于生命前世界严峻的化学环境。这项工作旨在为不对称有机催化反应的合成和机理研究增加一个重要的理论组成部分。

Asymmetric catalysis presents exciting opportunities for the efficient and environmentally friendly manufacture of pharmaceuticals, pharmaceutical intermediates, and fine chemicals. Recent advances in the area of organocatalysis / reactions employing metal-free catalysts / have opened up further opportunities not only for practical application but also for studies aimed at fundamental understanding of chemical reactivity. Most notably, results from this work have begun to touch upon intriguing questions about the origin of chemical complexity from the austere chemical environment of the prebiotic world. This work aims to add an important theoretical component to ongoing synthetic and mechanistic studies of asymmetric organocatalytic reactions.