Lab of Computational Chemistry and Drug Design, Laboratory of Chemical Genomics, Peking University Shenzhen Graduate School , Shenzhen 518055, China.
J Am Chem Soc. 2015 Feb 11;137(5):1706-25. doi: 10.1021/ja5112749. Epub 2015 Jan 27.
Understanding the mechanisms of chemical reactions, especially catalysis, has been an important and active area of computational organic chemistry, and close collaborations between experimentalists and theorists represent a growing trend. This Perspective provides examples of such productive collaborations. The understanding of various reaction mechanisms and the insight gained from these studies are emphasized. The applications of various experimental techniques in elucidation of reaction details as well as the development of various computational techniques to meet the demand of emerging synthetic methods, e.g., C-H activation, organocatalysis, and single electron transfer, are presented along with some conventional developments of mechanistic aspects. Examples of applications are selected to demonstrate the advantages and limitations of these techniques. Some challenges in the mechanistic studies and predictions of reactions are also analyzed.
理解化学反应的机制，尤其是催化作用，一直是计算有机化学的一个重要且活跃的领域，实验家和理论家之间的密切合作代表了一种不断增长的趋势。本观点提供了此类富有成效的合作的实例。强调了对各种反应机制的理解以及从中获得的见识。介绍了各种实验技术在阐明反应细节中的应用，以及为满足新兴合成方法（例如 C-H 活化、有机催化和单电子转移）的需求而开发的各种计算技术，同时也介绍了一些传统的反应机理方面的发展。选择应用实例来说明这些技术的优缺点。还分析了反应的机理研究和预测中的一些挑战。
