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Study on Quantum Control of Iron-Catalyzed Cross-Coupling Reactions

Research Project

Project/Area Number 20H02740
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 33020:Synthetic organic chemistry-related
Research InstitutionKyoto University

Principal Investigator

Nakamura Masaharu  京都大学, 化学研究所, 教授 (00282723)

Project Period (FY) 2020-04-01 – 2023-03-31
Project Status Completed (Fiscal Year 2022)
Budget Amount *help
¥17,810,000 (Direct Cost: ¥13,700,000、Indirect Cost: ¥4,110,000)
Fiscal Year 2022: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
Fiscal Year 2021: ¥7,020,000 (Direct Cost: ¥5,400,000、Indirect Cost: ¥1,620,000)
Fiscal Year 2020: ¥7,670,000 (Direct Cost: ¥5,900,000、Indirect Cost: ¥1,770,000)
Keywords鉄触媒 / 選択的合成 / クロスカップリング反応 / カルボメタル化反応 / 鐵触媒 / 有機合成 / 化学反応 / 量子効果 / 元素戦略
Outline of Research at the Start

本研究では,系間交差およびLondon分散力という量子力学的現象(以後,量子効果)を制御因子とした高選択的な鉄触媒クロスカップリング反応を開発し,反応機構研究を並行することで量子効果が反応に及ぼす影響を検証し,その起源を明らかにする。また同仮説に基づいた新規の配位子の設計と合成を行い,高立体選択的な鉄触媒有機合成反応の開発に取り組む。系間交差や分散力などの量子効果を活用する反応制御は,鉄のみならず,マンガン,ニッケル,コバルト,銅など元素戦略の観点から注目を集める3d金属触媒反応全般に応用可能な概念であり,波及効果が期待できる。

Outline of Final Research Achievements

This research project develops synthetially attractive iron-catalyzed chemical reactions which are promoted by quantum chemical effectrs, such as intersystem crossing and London dispersion forces. Highly enantio- and diastereoselective iron-catalyzed C-C bond formation reaction (carbometalation reaction)
has been realized under the quantum chemical control (Adak et al., Chem. Commun., 2021, 57, 6975-6978). DFT calculation has revealed the effect of the quantum chemical effects on the reaction pathways of iron-catalyzed cross-coupling reactions theoretically (Sharma, et al., Molecules 2020,25,3612).

Academic Significance and Societal Importance of the Research Achievements

環境負荷および毒性など生態系に優しい金属元素である鉄を用いて,これまで稀少金属でしか出来ないと考えられてきた選択的な有機合成反応が可能であることを示すと同時に,分子科学および量子化学の最先端である量子効果を考慮した反応開発の有効性を示すことが出来た。これは次世代の化学産業に対する学術的・技術的な発展基盤を提供するものである。

Report

(4 results)
  • 2022 Annual Research Report   Final Research Report ( PDF )
  • 2021 Annual Research Report
  • 2020 Annual Research Report
  • Research Products

    (23 results)

All 2023 2022 2021 2020 Other

All Int'l Joint Research (6 results) Journal Article (3 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 2 results,  Open Access: 2 results) Presentation (13 results) (of which Int'l Joint Research: 3 results,  Invited: 13 results) Patent(Industrial Property Rights) (1 results) (of which Overseas: 1 results)

  • [Int'l Joint Research] Samsung Display Corp./Hongik university(韓国)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] IIEST, Shibpur(インド)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] Nanyang Technological University(シンガポール)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] NTU(シンガポール)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] IIST(インド)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] ICIQ(スペイン)

    • Related Report
      2020 Annual Research Report
  • [Journal Article] Iron-Catalyzed Cross-Coupling Reactions Tuned by Bulky<i>Ortho</i>-Phenylene Bisphosphine Ligands2021

    • Author(s)
      Adak Laksmikanta、Hatakeyama Takuji、Nakamura Masaharu
    • Journal Title

      Bulletin of the Chemical Society of Japan

      Volume: 94 Issue: 3 Pages: 1125-1141

    • DOI

      10.1246/bcsj.20200392

    • NAID

      130008021803

    • Related Report
      2021 Annual Research Report 2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Iron-catalysed enantioselective carbometalation of azabicycloalkenes2021

    • Author(s)
      Adak Laksmikanta、Jin Masayoshi、Saito Shota、Kawabata Tatsuya、Itoh Takuma、Ito Shingo、Sharma Akhilesh K.、Gower Nicholas J.、Cogswell Paul、Geldsetzer Jan、Takaya Hikaru、Isozaki Katsuhiro、Nakamura Masaharu
    • Journal Title

      Chemical Communications

      Volume: 57 Issue: 57 Pages: 6975-6978

    • DOI

      10.1039/d1cc02387j

    • Related Report
      2021 Annual Research Report 2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] A DFT Study on FeI/FeII/FeIII Mechanism of the Cross-Coupling between Haloalkane and Aryl Grignard Reagent Catalyzed by Iron-SciOPP Complexes2020

    • Author(s)
      Sharma Akhilesh、Nakamura Masaharu
    • Journal Title

      Molecules

      Volume: 25 Issue: 16 Pages: 3612-3612

    • DOI

      10.3390/molecules25163612

    • Related Report
      2020 Annual Research Report
  • [Presentation] 化学資源化を目指した有機合成:鐵と森林で明るい未来を!2022

    • Author(s)
      中村 正治
    • Organizer
      公開オンラインセミナー 「森林化学産業を展望する」
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Iron-Catalyzed Selective Cross-Couplings for Synthetic Valuables2022

    • Author(s)
      Masaharu Nakamura
    • Organizer
      SK-JNC Seminar
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Iron-Catalyzed Selective Cross-Couplings for Synthetic Valuables2022

    • Author(s)
      Masaharu Nakamura
    • Organizer
      Samsung Display Corp. Seminar
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 機能性化合物合成のための精密鉄触媒有機合成反応の開発2022

    • Author(s)
      中村正治
    • Organizer
      公益社団法人新化学技術推進協会電子情報技術部会ナノフォトニクスエレクトロニクス交流会勉強会
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Iron-Catalyzed Selective Cross-Coupling and Some Related Reactions2021

    • Author(s)
      Masaharu Nakamura
    • Organizer
      BASF seminar for Crop Production Team
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 化学資源変革を目指した有機合成:鐵と森林で明るい未来を!2021

    • Author(s)
      中村正治
    • Organizer
      有機合成化学協会九州山口支部2021年度第2回有機合成化学講演会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 化学資源変革を目指した有機合成:鐵と森林で明るい未来を!2021

    • Author(s)
      中村正治
    • Organizer
      日産化学株式会社 物質科学研究所 講演会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 化学資源変革を目指した有機合成:鐵と森林で明るい未来を!2021

    • Author(s)
      中村正治
    • Organizer
      第8回元素戦略に基づく触媒設計シンポジウム
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] Iron-Catalyzed Selective Cross-Coupling and Some Related Reactions2021

    • Author(s)
      Masaharu Nakamura
    • Organizer
      BASF Crop Protection Team Web Seminar
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 化学資源変革を目指した有機合成: 鐵と森林で明るい未来を!2021

    • Author(s)
      中村正治
    • Organizer
      有機合成化学協会九州山口支部 2021年度第2回有機合成化学講演会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 化学資源変革を目指した有機合成: 鐵と森林で明るい未来を!2021

    • Author(s)
      中村正治
    • Organizer
      近畿化学協会令和3年度第2回合成フォーラム
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 化学資源変革を目指した有機合成: 鐵と森林で明るい未来を!2021

    • Author(s)
      中村正治
    • Organizer
      日産化学株式会社 物質科学研究所 講演会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 化学資源変革を目指した有機合成: 鐵と森林で明るい未来を!2021

    • Author(s)
      中村正治
    • Organizer
      第8回元素戦略に基づく触媒設計シンポジウム
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Patent(Industrial Property Rights)] ジカルバゾリル化合物及び有機エレクトロルミネッセンス素子2023

    • Inventor(s)
      Masaharu Nakamura etc
    • Industrial Property Rights Holder
      TSK Corp.
    • Industrial Property Rights Type
      特許
    • Filing Date
      2023
    • Related Report
      2021 Annual Research Report
    • Overseas

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Published: 2020-04-28   Modified: 2024-01-30  

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