期刊
CHEMICAL RECORD
卷 16, 期 5, 页码 2232-2248出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/tcr.201600043
关键词
artificial force induced reaction (AFIR); conical intersections; intrinsic reaction coordinate; potential energy surface; transition states
资金
- Japan Science and Technology Agency
- Core Research for Evolutional Science and Technology (CREST) grant in the area of Establishment of Molecular Technology towards the Creation of New Functions at Hokkaido University
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.
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