Elucidation of mechanism and etraction of key for hybrid catalytic systems based on the automated reaction path search method

2021 Fiscal Year Final Research Report

• Project Area: Hybrid Catalysis for Enabling Molecular Synthesis on Demand
• Project/Area Number: 17H06445
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Keio University (2020-2021); Nara Institute of Science and Technology (2017-2019)
• Principal Investigator: Hatanaka Miho 慶應義塾大学, 理工学部(矢上), 准教授 (80616011)
• Co-Investigator(Kenkyū-buntansha): Sameera W.M.C. 北海道大学, 低温科学研究所, 特任助教 (90791278) ; 諸熊 奎治 京都大学, 福井謙一記念研究センター, 研究員 (40111083)
• Project Period (FY): 2017-06-30 – 2022-03-31
• Keywords: 反応経路自動探索 / 人工力誘起反応法

Outline of Final Research Achievements

We aimed to deepen our understanding of catalytic reactions and establish the reaction design by clarifying the reaction mechanism of various hybrid catalytic systems developed within our research project on innovative areas. To analyze the reaction mechanism, we used the artificial force-induced reaction (AFIR) method, one of the automatic reaction path search methods. In the case of metal-metal hybrid catalytic systems, multiple metals had the advantage of broadening the area that interacts or activates reactants. The advantage of the metal-organic hybrid catalytic systems is that the metal could help organocatalysts control the orientation of reactants. For the organic-organic hybrid catalytic systems, the greater degree of freedom in the structure of the catalysts allows for complex steric control.

Free Research Field

理論化学

Academic Significance and Societal Importance of the Research Achievements

これまで、複数の触媒を用いる反応のメカニズムはほとんど明らかになっていなかったため、反応の合理的な設計は非常に困難であった。本研究では、様々なハイブリッド触媒系のメカニズムを明らかにすることで、各触媒の役割を明確にすることができた。本研究で解析した反応は、いずれも触媒同士の精密な制御が不可欠であるため、この情報を元により良い触媒系の設計指針の構築には至ってないが、今後同様の研究を続け、知見を蓄積していくことで、複雑な触媒系の合理的設計が可能になると期待できる。