Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms.
Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms.
复制标题
用于系统测定复杂反应机理的人工力诱导反应方法。
DOI：
10.1002/tcr.201600052
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发表时间：
2016
期刊：
影响因子：
6.6
通讯作者：
K. Morokuma
中科院分区：
文献类型：
--
作者：
W. M. C. Sameera;Akhilesh Kumar Sharma;S. Maeda;K. Morokuma
目前，计算研究对于阐明复杂反应的机理和选择性具有重要意义。然而，传统的计算方法通常需要估计反应路径，这主要是由有限的实验含义、直觉和驻点假设驱动的。而全局反应路线图（GRRM）策略中的人工力诱导反应（AFIR）方法可用于复杂反应的无偏和自动反应路径搜索。在这个帐户中，我们强调的应用程序的AFIR方法的各种反应（有机，有机金属，酶，和光化学）的复杂分子系统。此外，AFIR方法已成功地用于合理化立体和区域选择性的起源。AFIR方法适用于从小到大的分子体系，将成为研究化学、生物学和材料科学等许多领域中复杂分子问题的一个非常有用的工具。
Nowadays, computational studies are very important for the elucidation of reaction mechanisms and selectivity of complex reactions. However, traditional computational methods usually require an estimated reaction path, mainly driven by limited experimental implications, intuition, and assumptions of stationary points. However, the artificial force induced reaction (AFIR) method in the global reaction route mapping (GRRM) strategy can be used for unbiased and automatic reaction path searches for complex reactions. In this account, we highlight applications of the AFIR method to a variety of reactions (organic, organometallic, enzymatic, and photochemical) of complex molecular systems. In addition, the AFIR method has been successfully used to rationalise the origin of stereo- and regioselectivity. The AFIR method can be applied from small to large molecular systems, and will be a very useful tool for the study of complex molecular problems in many areas of chemistry, biology, and material sciences.
影响因子：
18.3
作者：
Martin, Ruben;Buchwald, Stephen L.
通讯作者：
Buchwald, Stephen L.
影响因子：
46.2
作者：
Trost BM;Brindle CS
通讯作者：
Brindle CS