• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Study of organic reaction mechanism in consideration of asynchronous solvation dynamics

Research Project

Project/Area Number 15K05434
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Organic chemistry
Research InstitutionNagasaki University

Principal Investigator

SHIGEMITSU Yasuhiro  長崎大学, 工学研究科, 准教授 (50432969)

Co-Investigator(Kenkyū-buntansha) 大賀 恭  大分大学, 理工学部, 教授 (60252508)
Project Period (FY) 2015-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2017: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2016: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2015: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Keywords反応速度理論 / 溶媒効果 / 非平衡状態 / 分子動力学法 / 分子軌道法 / 自由エネルギー面
Outline of Final Research Achievements

Solute-solvent interactions often play essential roles in solution reaction kinetics not only statistically but dynamically. Under extremely high pressure, reaction rate constants does not obey Transition State Theory invoked by strong solute-solvent friction in viscous solvent; for example, Z/E isomerization reaction of nitoroazobenzene and benzylideneanilines or thermally backward cyclization reaction of hexadienone to naphthopyran. Although this pressure-dependent rate anomaly has been phenomenology interpreted by macroscopic models, the detailed mechanism at molecular level remain unresolved. In this study, the anomaly were computationally studied by means of experimental evaluation of reaction rate constant under high pressure and molecular dynamics simulations.

Report

(4 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Research-status Report
  • 2015 Research-status Report
  • Research Products

    (27 results)

All 2018 2017 2016 2015

All Journal Article (4 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 4 results,  Open Access: 1 results) Presentation (23 results) (of which Int'l Joint Research: 10 results,  Invited: 3 results)

  • [Journal Article] Computational Analysis of Solute-Solvent Coupling Magnitude in the Z/E Isomerization Reaction of Nitroazobenzene and Benzylideneanilines2018

    • Author(s)
      Shigemitsu Yasuhiro、Ohga Yasushi
    • Journal Title

      Journal of Solution Chemistry

      Volume: 47 Issue: 1 Pages: 127-139

    • DOI

      10.1007/s10953-018-0711-6

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First Observation for Dynamic Solvent Effect in Ionic Liquids2016

    • Author(s)
      S. Kitaoka,, K. Nobuoka, J. Miura, Y. Ohga, Y. Ishikawa
    • Journal Title

      Chemistry Letters

      Volume: 45(4) Issue: 4 Pages: 385-387

    • DOI

      10.1246/cl.151169

    • NAID

      130005143986

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] 2-Pyridone-based fluorophores containing 4-dialkylamino-phenyl group: Synthesis and fluorescence properties in solutions and in solid state2016

    • Author(s)
      Masayori Hagimori, Yasuhiro Shigemitsu, Ryo Murakami, Kenichirou Yokota, Yasuhisa Nishimura, Naoko Mizuyama, Bo-Cheng Wang, Chen-Kuen Tai, San-Lang Wang, Tzenge-Lien Shih, Kuen-Da Wu, Junko Nagaoka, Takahiro Mukai, Shinichi Kawashima, Keisuke Kawashima, Yoshinori Tominaga et al
    • Journal Title

      Dyes and Pigments

      Volume: 124 Pages: 196-202

    • DOI

      10.1016/j.dyepig.2015.09.017

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] 数式で解答するeラーニングコンテンツを活用した工学基礎教育の実践2016

    • Author(s)
      近藤隆司,大賀 恭,後藤善友,末本哲雄,長屋智之
    • Journal Title

      工学教育

      Volume: 64 Pages: 20-24

    • NAID

      130005141496

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Presentation] 液相反応ダイナミクスにおける反応-溶媒和カップリング解析2018

    • Author(s)
      重光保博, 大賀恭
    • Organizer
      日本化学会第98回春季大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 7.加速サンプリング法と分子動力学法による反応-溶媒和二次元自由エネルギー解析2017

    • Author(s)
      重光保博、大賀恭
    • Organizer
      日本化学会第97回春季大会
    • Place of Presentation
      慶応大学日吉キャンパス(神奈川県横浜市)
    • Year and Date
      2017-03-16
    • Related Report
      2016 Research-status Report
  • [Presentation] 12.溶液化学反応を支配する溶媒和ダイナミクスの理論解明: TST近似と多次元性2017

    • Author(s)
      重光保博
    • Organizer
      広島県立総合研究所東部センター講演会
    • Place of Presentation
      広島県東部技術センター(広島県福山市)
    • Year and Date
      2017-01-26
    • Related Report
      2016 Research-status Report
    • Invited
  • [Presentation] 5.Slow dynamic solvation effects on thermal cyclization reaction of napthopyrane : metadynamics simulation analysis2017

    • Author(s)
      Yasuhiro Shigmeitsu, Yasushi Ohga
    • Organizer
      5th International Synposium on Dynamical ordering of biomolecular systems for creation of integrated functions
    • Place of Presentation
      東京大学駒場キャンパス(東京都目黒区)
    • Year and Date
      2017-01-21
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] 1.クロメン誘導体の反応座標自由エネルギーと動的溶媒効果:分子シミュレーション解析2017

    • Author(s)
      重光保博, 大賀恭
    • Organizer
      第54回化学関連支部合同九州大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 3.Metadynamics Free Energy Surface Exploration of Thermal Cyclization reaction of 3,3-Dimetyl-3H-naphtha[2,1-b]pyran2017

    • Author(s)
      Yasuhiro Shimgeitsu、Yasushi Ohga
    • Organizer
      53th Symposium on Theoretical Chemistry (STC2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 4.MD Simulation Analysis on Asynchronous Solute-Solvent Coupling Magnitude in Ring Closing Reaction of Chromene2017

    • Author(s)
      Yasuhiro Shimgeitsu、Yasushi Ohga
    • Organizer
      11th Triennial Congress of the World Association of Theoretical and Computational Chemists(WATOC2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 非平衡溶媒和系に対する反応-溶媒和座標カップリング解析2017

    • Author(s)
      重光保博, 大賀恭
    • Organizer
      第40回溶液化学シンポジウム
    • Related Report
      2017 Annual Research Report
  • [Presentation] 4.Free Energy Investigation along Thermally Backward Cyclization Path of Hexadinenone to Naphthopyra2016

    • Author(s)
      Yasuhiro Shigmeitsu, Yasushi Ohga
    • Organizer
      The Stereodynamics Conference 2016
    • Place of Presentation
      Taipei, Taiwan
    • Year and Date
      2016-11-08
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] 33.Metadynamics Calculations onNonequilibrium Coupling of Chemical Reaction and Solvation Fluctuation: Z/E Isomerization as a Case Study2016

    • Author(s)
      Yasuhiro Shigmeitsu, Yasushi Ohga
    • Organizer
      Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems
    • Place of Presentation
      京都大学基礎化学研究所(京都府京都市)
    • Year and Date
      2016-10-26
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] 11.溶液内反応の理論モデルと解析事例 ~酵素触媒反応・電子移動反応・高圧反応: TST近似と多次元性~2016

    • Author(s)
      重光保博
    • Organizer
      2016年有機反応機構研究会
    • Place of Presentation
      長崎県工業技術センター(長崎県大村市)
    • Year and Date
      2016-09-07
    • Related Report
      2016 Research-status Report
    • Invited
  • [Presentation] 2.Enhanced Sampling Analysis for the Free Energy Surface using Reax Force Field : Weak Solute and Solvent Coupling Cases2016

    • Author(s)
      Yasuhiro Shigmeitsu, Yasushi Ohga
    • Organizer
      23th ICPUAC Conference on Physical Organic Chemistry
    • Place of Presentation
      Sydney, Australia
    • Year and Date
      2016-07-07
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] レプリカ交換メタダイナミクス法によるアゾベンゼン類の自由エネルギー評価2016

    • Author(s)
      重光保博、大賀恭
    • Organizer
      第53回化学関連支部合同九州大会
    • Place of Presentation
      北九州国際会議場(福岡県北九州市)
    • Year and Date
      2016-07-02
    • Related Report
      2016 Research-status Report
  • [Presentation] 6.Free energy landscape and Cis-Trans isomerization reaction rate of azobenzenes : weak solute-solvent coupling cases2016

    • Author(s)
      Y.Shigemitsu and Y.Ohga
    • Organizer
      日本化学会春期年会2016
    • Place of Presentation
      同志社大学(京田辺市)
    • Year and Date
      2016-03-24
    • Related Report
      2015 Research-status Report
  • [Presentation] 非対称なクロメン誘導体を生み出すキラルイオン液体システム2016

    • Author(s)
      大賀弘貴・信岡かおる・北岡 賢・大賀 恭・石川雄一
    • Organizer
      日本化学会第95春季年会
    • Place of Presentation
      同志社大学(京田辺市)
    • Year and Date
      2016-03-24
    • Related Report
      2015 Research-status Report
  • [Presentation] 応力誘起複屈折の動的緩和メカニズム解明2016

    • Author(s)
      上野博毅・高橋 徹・平尾翔太郎・原田拓典・大賀 恭
    • Organizer
      日本化学会第95春季年会
    • Place of Presentation
      同志社大学(京田辺市)
    • Year and Date
      2016-03-24
    • Related Report
      2015 Research-status Report
  • [Presentation] Molecular Dynamics Study of Dynamic Solvent Effect using Umbrella Sampling and Metadynamics2016

    • Author(s)
      Y.Shigemitsu and Y.Ohga
    • Organizer
      7th Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC-7)
    • Place of Presentation
      Kaoshiung, Taiwan
    • Year and Date
      2016-01-25
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] クロメン誘導体の熱閉環反応に及ぼすイオン液体のアニオン効果とクロメン置換 基の影響2015

    • Author(s)
      佐野稜太・信岡かおる・北岡 賢・大賀 恭・石川雄一
    • Organizer
      第26回基礎有機化学討論会
    • Place of Presentation
      愛媛大学(松山市)
    • Year and Date
      2015-09-24
    • Related Report
      2015 Research-status Report
  • [Presentation] Aggregation Effects on the Electronic and FluorescentSpectra of 2-(2'-Hydroxyphenyl)imidazo[1,2-a]pyridine Derivatives: Computational Investigations2015

    • Author(s)
      Y.shigemitsu, T.Mutai, H.Houjou, K.Araki
    • Organizer
      7th East Asia Symposium on Functional Dyes and Advanced Materials (EAS-7)
    • Place of Presentation
      大阪市立大学(堺市)
    • Year and Date
      2015-09-02
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Molecular Dynamics Study on Water Fluctuation roles in Z/E Isomerization : Weak Solute-Solvent Coupling Cases2015

    • Author(s)
      Y.Shigemitsu and Y.Ohga
    • Organizer
      International Symposium on fluctuation and and structure out of equilibrium 2015 (SFS-2015)
    • Place of Presentation
      芝欄会館(京都市)
    • Year and Date
      2015-08-20
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] 高圧力を利用した溶液反応機構の研究~動的溶媒効果に基づく溶質―溶媒相互作 用の評価2015

    • Author(s)
      大賀 恭
    • Organizer
      第50回有機反応若手の会
    • Place of Presentation
      広島大学(広島市)
    • Year and Date
      2015-07-29
    • Related Report
      2015 Research-status Report
    • Invited
  • [Presentation] Computational Studies on Photochemical Properties of Pyrrolo[3,4-b]quinolizines : DFT and QM/MM-MD Simulations2015

    • Author(s)
      Y.Shigemitsu, M.Hagimori, Y.Tominaga
    • Organizer
      International Conference on Photochemistry (ICP-2015)
    • Place of Presentation
      Jeju, Korea
    • Year and Date
      2015-06-28
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] シッフ塩基化合物の固体相変化に伴うUV吸収スペクトル変化:計算化学解析2015

    • Author(s)
      重光保博, 吉川功、北條博彦
    • Organizer
      第52回化学関連支部合同九州大会
    • Place of Presentation
      北九州国際会議場(北九州市)
    • Year and Date
      2015-06-27
    • Related Report
      2015 Research-status Report

URL: 

Published: 2015-04-16   Modified: 2019-03-29  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi