Artificial Force-Induced Reaction Method for Systematic Elucidation of Mechanism and Selectivity in Organometallic Reactions

Miho Hatanaka, Takayoshi Yoshimura, Satoshi Maeda

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Citation (Scopus)

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.

Original languageEnglish
Title of host publicationTopics in Organometallic Chemistry
PublisherSpringer Science and Business Media Deutschland GmbH
Pages57-80
Number of pages24
DOIs
Publication statusPublished - 2020

Publication series

NameTopics in Organometallic Chemistry
Volume67
ISSN (Print)1436-6002
ISSN (Electronic)1616-8534

Keywords

  • Artificial force-induced reaction (AFIR) method
  • Asymmetric catalytic reaction
  • Global reaction route mapping (GRRM)
  • Transition state sampling

ASJC Scopus subject areas

  • Catalysis
  • Organic Chemistry
  • Inorganic Chemistry

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