Department of Chemistry , Korea Advanced Institute of Science and Technology (KAIST) , Daejeon , 34141 , Republic of Korea.
Center for Catalytic Hydrocarbon Functionalizations , Institute for Basic Science (IBS) , Daejeon , 34141 , Republic of Korea.
Chem Rev. 2019 Jun 12;119(11):6509-6560. doi: 10.1021/acs.chemrev.9b00073. Epub 2019 May 8.
Until recently, computational tools were mainly used to explain chemical reactions after experimental results were obtained. With the rapid development of software and hardware technologies to make computational modeling tools more reliable, they can now provide valuable insights and even become predictive. In this review, we highlighted several studies involving computational predictions of unexpected reactivities or providing mechanistic insights for organic and organometallic reactions that led to improved experimental results. Key to these successful applications is an integration between theory and experiment that allows for incorporation of empirical knowledge with precise computed values. Computer modeling of chemical reactions is already a standard tool that is being embraced by an ever increasing group of researchers, and it is clear that its utility in predictive reaction design will increase further in the near future.
直到最近，计算工具主要用于在获得实验结果后解释化学反应。随着软件和硬件技术的快速发展，使计算建模工具更加可靠，它们现在可以提供有价值的见解，甚至可以进行预测。在这篇综述中，我们强调了几项涉及有机和有机金属反应的计算预测意外反应性或提供机理见解的研究，这些研究导致了改进的实验结果。这些成功应用的关键是理论和实验之间的整合，允许将经验知识与精确计算值结合起来。化学反应的计算机建模已经是一个被越来越多的研究人员所接受的标准工具，并且显然，它在预测反应设计中的实用性在不久的将来将进一步提高。
