open access

https://hdl.handle.net/2115/67240

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

英語

transition states

2016-10

Wiley-Blackwell

Chemical record

16(5)

2232-2248

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.

学術雑誌論文

Accepted Manuscript

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.

1527-8999