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Transition state control of 3d transition metal catalysts and application to catalyst design

Research Project

Project/Area Number 17KT0006
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeMulti-year Fund
Section特設分野
Research Field Transition State Control
Research InstitutionKyoto University

Principal Investigator

Kurahashi Takuya  京都大学, 工学研究科, 准教授 (50432365)

Project Period (FY) 2017-07-18 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥18,590,000 (Direct Cost: ¥14,300,000、Indirect Cost: ¥4,290,000)
Fiscal Year 2019: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2018: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2017: ¥10,400,000 (Direct Cost: ¥8,000,000、Indirect Cost: ¥2,400,000)
Keywords3d遷移金属触媒 / 溶液EPR測定 / 溶液XAFS測定 / 理論化学計算 / スペクトルシミュレーション / 逆問題解析 / 機械学習 / サポートベクター回帰 / 不斉触媒反応 / QTAIM解析 / Lewis酸触媒活性 / Brensted酸触媒活性 / 溶液磁化率測定 / Redox触媒活性 / 速度論的ルイス酸性 / 熱力学的ルイス酸性 / 磁化率測定 / Lewis酸触媒活性 / Redox触媒活性 / 速度論的ルイス酸性 / 熱力学的ルイス酸性 / 統計解析 / 機械学習 / 深層学習 / ディラック方程式 / シュレーディンガー方程式 / スピン軌道相互作用
Outline of Final Research Achievements

Transition metal elements, such as Fe, Ni, have strong electron localization and orientation in the 3d orbit and have low electronic polarizability. Therefore, in the reaction design, the ligand selection needs to be performed more strictly from the viewpoint of the so-called "spatial structure and electronic structure" than in the case of using the 4d or 5d transition metal elements. In this study, based on the results of structural analysis in solution phase spectroscopy, and catalytic reaction mechanism analysis was carried out by theoretical chemical calculation. Based on the findings, we have developed an asymmetric catalytic reaction utilizing 3d transition metal elements. The catalytic functions were elucidated by NCIPlot, NBO analysis, and CDA analysis in the transition state structure of TDTS.

Academic Significance and Societal Importance of the Research Achievements

元素戦略の視点から開発が求められている3d遷移金属触媒反応の革新と再発見に繋がる成果を得ることができた。SPring-8での溶液XAFS測定や分子軌道法による理論化学計算を駆使することにより、触媒反応の遷移状態構造の設計が可能であることを示した。さらに、鉄やニッケルなどの3d遷移金属を活用する新規触媒反応の開発をおこない、その反応機構や触媒機能の解析を達成した。

Report

(4 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Research-status Report
  • 2017 Research-status Report
  • Research Products

    (12 results)

All 2020 2019 2018 2017

All Journal Article (10 results) (of which Peer Reviewed: 10 results,  Open Access: 1 results) Presentation (2 results)

  • [Journal Article] Nickel-Catalyzed Intermolecular Carbobromination of Alkynes2020

    • Author(s)
      Takahashi Toshifumi、Kurahashi Takuya、Matsubara Seijiro
    • Journal Title

      ACS Catalysis

      Volume: 10 Issue: 6 Pages: 3773-3777

    • DOI

      10.1021/acscatal.0c00980

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Cu(II) Porphyrin-catalyzed Coupling of Alkyl Tosylates and Grignard Reagents2020

    • Author(s)
      Matsuoka Iori、Kurahashi Takuya、Matsubara Seijiro
    • Journal Title

      Chemistry Letters

      Volume: 49 Issue: 5 Pages: 442-445

    • DOI

      10.1246/cl.200064

    • NAID

      130007840196

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Chlorotrifluoromethylation of Terminal Olefins by Atom Transfer‐Type Radical Reaction Catalyzed by Cobalt Complexes2019

    • Author(s)
      K. Maeda, T. Kurahashi, S. Matsubara
    • Journal Title

      European Journal of Organic Chemistry

      Volume: 2019 Issue: 28 Pages: 4613-3616

    • DOI

      10.1002/ejoc.201900834

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Asymmetric Aza-Diels Alder Reaction with Ion-Paired ; Iron Lewis Acid ; Brønsted Acid Catalyst2019

    • Author(s)
      Rei Tomifuji, Takuya Kurahashi, and Seijiro Matsubara
    • Journal Title

      Chem. Eur. J

      Volume: 印刷中 Issue: 38 Pages: 8987-8991

    • DOI

      10.1002/chem.201901563

    • Related Report
      2019 Annual Research Report 2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Cationic Cobalt Porphyrin-Catalyzed Allylation of Aldehydes with Allyltrimethylsilanes2019

    • Author(s)
      Rei Tomifuji, Shota Masuda, Takuya Kurahashi, and Seijiro Matsubara
    • Journal Title

      Organic Letters

      Volume: 印刷中 Issue: 10 Pages: 3834-3837

    • DOI

      10.1021/acs.orglett.9b01303

    • Related Report
      2019 Annual Research Report 2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Diastereoselective Synthesis of 1,3-Oxazolidines via Cationic Iron Porphyrin-catalyzed Cycloaddition of Aziridines with Aldehydes2019

    • Author(s)
      Teranishi Satoru、Maeda Kazuki、Kurahashi Takuya、Matsubara Seijiro
    • Journal Title

      Organic Letters

      Volume: 21 Issue: 8 Pages: 2593-2596

    • DOI

      10.1021/acs.orglett.9b00560

    • Related Report
      2019 Annual Research Report 2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Nickel-Catalyzed [5+2] Cycloaddition of 10π-Electron Aromatic Benzothiophenes with Alkynes To Form Thermally Metastable 12π-Electron Nonaromatic Benzothiepines2019

    • Author(s)
      T. Inami, T. Takahashi, Y. Kurahashi, S. Matsubara
    • Journal Title

      Journal of the American Chemical Society

      Volume: 141 Issue: 32 Pages: 12541-12544

    • DOI

      10.1021/jacs.9b07948

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Nickel-catalyzed Intermolecular Carboiodination of Alkynes with Aryl Iodides2018

    • Author(s)
      Takahashi, T.; Kuroda, D.; Kuwano, T.; Yoshida, Y.; Kurahashi, T.; Matsubara, S.
    • Journal Title

      Chem. Commun.

      Volume: 54 Issue: 90 Pages: 12750-12753

    • DOI

      10.1039/c8cc07560c

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] FeCl3 as an Ion-Pairing Lewis Acid Catalyst. Formation of Highly Lewis Acidic FeCl2+ and Thermodynamically Stable FeCl4 To Catalyze the Aza-Diels-Alder Reaction with High Turnover Frequency2018

    • Author(s)
      Tomifuji, R.; Maeda, K.; Takahashi, T.; Kurahashi, T.; Matsubara, S.
    • Journal Title

      Org. Lett.

      Volume: 20 Issue: 23 Pages: 7474-7477

    • DOI

      10.1021/acs.orglett.8b03249

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Ligand-controlled Behavior of Ag(I) π Complex as σ-Lewis Acid,2018

    • Author(s)
      K. Maeda, T. Takahashi, R. Tomifuji, N. Hirao, T. Kurahashi, S. Matsubara
    • Journal Title

      Chem. Lett.

      Volume: 47 Issue: 4 Pages: 532-535

    • DOI

      10.1246/cl.180052

    • NAID

      130006638878

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Open Access
  • [Presentation] ニッケル触媒を用いるアルキンのカルボハロゲン 化2017

    • Author(s)
      高橋 俊文・倉橋 拓也・松原 誠二郎
    • Organizer
      有機金属化学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] 鉄カチオン種の発生を利用した強ルイス酸触媒に よるアルデヒドと非活性型ジエンの不斉ヘテロディー ルスアルダー反応2017

    • Author(s)
      冨藤 玲・倉橋 拓也 ・松原 誠二郎
    • Organizer
      有機金属化学討論会
    • Related Report
      2017 Research-status Report

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Published: 2017-07-21   Modified: 2021-02-19  

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