Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces.
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.
Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810, Japan. smaeda@mail.sci.hokudai.ac.jp.
Satoshi
S
Maeda
Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810, Japan.
Yu
Y
Harabuchi
Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo 060-8628, Japan.
Makito
M
Takagi
Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810, Japan.
Tetsuya
T
Taketsugu
Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan.
Keiji
K
Morokuma
artificial force induced reaction (AFIR); conical intersections; intrinsic reaction coordinate; potential energy surface; transition states