Maeda Satoshi, Harabuchi Yu, Takagi Makito, Taketsugu Tetsuya, Morokuma Keiji
Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810, Japan.
Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo 060-8628, Japan.
Chem Rec. 2016 Oct;16(5):2232-2248. doi: 10.1002/tcr.201600043. Epub 2016 Jun 3.
In this account, a technical overview of the artificial force induced reaction (AFIR) method is presented. The AFIR method is one of the automated reaction-path search methods developed by the authors, and has been applied extensively to a variety of chemical reactions, such as organocatalysis, organometallic catalysis, and photoreactions. There are two modes in the AFIR method, i.e., a multicomponent mode and a single-component mode. The former has been applied to bimolecular and multicomponent reactions and the latter to unimolecular isomerization and dissociation reactions. Five numerical examples are presented for an Aldol reaction, a Claisen rearrangement, a Co-catalyzed hydroformylation, a fullerene structure search, and a nonradiative decay path search in an electronically excited naphthalene molecule. Finally, possible applications of the AFIR method are discussed.
在本报告中，对人工力诱导反应（AFIR）方法进行了技术概述。AFIR方法是作者开发的自动反应路径搜索方法之一，已广泛应用于各种化学反应，如有机催化、有机金属催化和光反应。AFIR方法有两种模式，即多组分模式和单组分模式。前者已应用于双分子和多组分反应，后者已应用于单分子异构化和解离反应。给出了五个数值示例，分别用于羟醛缩合反应、克莱森重排反应、钴催化的氢甲酰化反应、富勒烯结构搜索以及电子激发萘分子中的非辐射衰变路径搜索。最后，讨论了AFIR方法的可能应用。
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