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Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces

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タイトル: Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces
著者: Maeda, Satoshi 著作を一覧する
Harabuchi, Yu 著作を一覧する
Takagi, Makito 著作を一覧する
Taketsugu, Tetsuya 著作を一覧する
Morokuma, Keiji 著作を一覧する
キーワード: artificial force induced reaction (AFIR)
conical intersections
intrinsic reaction coordinate
potential energy surface
transition states
発行日: 2016年10月
出版者: Wiley-Blackwell
誌名: Chemical record
巻: 16
号: 5
開始ページ: 2232
終了ページ: 2248
出版社 DOI: 10.1002/tcr.201600043
抄録: 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.
Rights: This is the peer reviewed version of the following article: Maeda, S., Harabuchi, Y., Takagi, M., Taketsugu, T. and Morokuma, K. (2016), Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces. The Chemical Record, 16: 2232–2248, which has been published in final form at doi:10.1002/tcr.201600043. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.
資料タイプ: article (author version)
URI: http://hdl.handle.net/2115/67240
出現コレクション:雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

提供者: 前田 理

 

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