Finding reaction mechanisms, intuitive or otherwise
Finding reaction mechanisms, intuitive or otherwise
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DOI：
10.1039/c6ob02183b
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发表时间：
2017-01-21
影响因子：
3.2
通讯作者：
Zimmerman, Paul M.
中科院分区：
文献类型：
--
作者：
Dewyer, Amanda L.;Zimmerman, Paul M.
人们经常使用计算模拟来研究化学反应机理，但这些工具在检查化学直觉范围内的反应路径方面基本上是有效的。为了确定尚未被化学家预先设想的反应机理，需要非标准的模拟工具。这一观点介绍了齐默尔曼团队开发的新方法，这些方法旨在从基本原理出发，在没有大量人类指导的情况下，揭示基本步骤的序列。有机催化和过渡金属催化领域的研究结果表明，通过继续开发和应用反应发现模拟技术，将获得新的知识前沿。
Chemical reaction mechanisms have been frequently studied using computational simulations, but these tools have been primarily effective at examining reaction paths within the scope of chemical intuition. To determine reaction mechanisms that were not already preconceived by chemists, nonstandard simulation tools are required. This perspective introduces new methods developed by the Zimmerman group that are designed to uncover sequences of elementary steps, from first principles and without substantial human guidance. Results from the areas of organo catalysis and transition metal catalysis indicate that new frontiers of knowledge will be gained through continued development and application of reaction discovery simulation techniques.