Artificial Force-Induced Reaction Method for Systematic Elucidation of Mechanism and Selectivity in Organometallic React
The computational methods to find the transition states (TSs) are powerful to understand the mechanisms of organometallic reactions. Recently, automatic and systematic search methods of reaction pathways have attracted attention. Among them, one of the mo
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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 2 Theory 2.1 Concept of the Artificial Force-Induced Reaction (AFIR) Method 2.2 Three Calculation Schemes for the AFIR Method: MC-AFIR, SC-AFIR, and DS-AFIR 2.3 Reactivity and Selectivity Based on Chemical Kinetics 2.4 Understanding the Entire Reaction Path Network 3 Applications of the AFIR Method 3.1 Transition State Sampling Using the MC-AFIR Method
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: [email protected] 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: [email protected]
M. Hatanaka et al. 3.2 Exhaustive Reaction Path Search Using the SC-AFIR Method 4 Conclusion References
Abstract The computational methods to find the transition states (TSs) are powerful to understand the mechanisms of organometallic reactions. Recently, automatic and systematic search methods of reaction pathways have attracted attention. Among them, one of the most successful methods is the artificial force-induced reaction (AFIR) method. The advantage of the AFIR method is that the reaction pathways can be explored without the prejudgment of the products as well as the reaction coordinates. In this chapter, the concept and algorithms of the AFIR method are described. We also introduce the recent AFIR studies about organometallic reactions and show how the exhaustively gathered TSs contribute to a better understanding of the reaction mechanism and the origin of the selectivity. Keywords Artificial force-induced reaction (AFIR) method · Asymmetric catalytic reaction · Global reaction route mapping (GRRM) · Transition state sampling
1 Introduction Computational chemistry has contributed to the elucidation of the reaction mechanism of organometallic reactions [1–4]. One of the great advantages of computational chemistry is the ability to calculate the stability and geometry of transition state (TS). Many quantum chemical calculation softwares are capable of performing geometry optimization calculations [5], which enable us to obtain the TS along the path of presumed reaction mechanisms.
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