Top Organomet Chem (2020) 67: 57–80
https://doi.org/10.1007/3418_2020_51
# Springer Nature Switzerland AG 2020
Published online: 5 July 2020
Artificial Force-Induced Reaction Method
for Systematic Elucidation of Mechanism
and Selectivity in Organometallic Reactions
Miho Hatanaka, Takayoshi Yoshimura, and Satoshi Maeda
Contents
1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 58
2 Theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 59
2.1 Concept of the Artificial Force-Induced Reaction (AFIR) Method . . . . . . . . . . . . . . . . . . . 59
2.2 Three Calculation Schemes for the AFIR Method: MC-AFIR, SC-AFIR,
and DS-AFIR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 61
2.3 Reactivity and Selectivity Based on Chemical Kinetics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 62
2.4 Understanding the Entire Reaction Path Network . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 64
3 Applications of the AFIR Method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65
3.1 Transition State Sampling Using the MC-AFIR Method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65
M. Hatanaka (*)
Institute for Research Initiatives, Division for Research Strategy, Nara Institute of Science and
Technology (NAIST), Ikoma, Nara, Japan
Graduate School of Science and Technology and Data Science Center, NAIST, Ikoma, Nara,
Japan
Department of Chemistry, Faculty of Science and Technology, Keio University, Kohoku-ku,
Yokohama, Japan
e-mail: hatanaka@chem.keio.ac.jp
T. Yoshimura
Institute for Research Initiatives, Division for Research Strategy, Nara Institute of Science and
Technology (NAIST), Ikoma, Nara, Japan
Department of Chemistry, Faculty of Science and Technology, Keio University, Kohoku-ku,
Yokohama, Japan
S. Maeda
Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University,
Sapporo, Japan
Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, Japan
Research and Services Division of Materials Data and Integrated System (MaDIS), National
Institute for Materials Science, Tsukuba, Japan
e-mail: smaeda@eis.hokudai.ac.jp