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Studies on Chemical Processes in Solution Phase based on Molecular Liquid Theory and Quantum Chemistry

Research Project

Project/Area Number 25410011
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionKyoto University

Principal Investigator

SATO Hirofumi  京都大学, 工学研究科, 教授 (70290905)

Project Period (FY) 2013-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2017: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2016: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2015: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2014: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2013: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
KeywordsRISM / RISM-SCF-SEDD / 理論化学 / 統計力学 / 量子化学
Outline of Final Research Achievements

Based on the quantum chemical and/or statistical mechanical theories, which we have been developed so far, the change of electronic structure caused by solvation and the subsequent processes were analyzed concerning a variety of chemical reactions, photo processes etc. More specifically, we clarified details at molecular-level on the change of electronic structure of solvated aniline upon the ionization, solvatochromism of merocyanine dye molecule, solvation of ferrocene analog molecule composing of ionic liquid, hydration of model molecule of PYP chromophore and so on. Furthermore, we developed various molecular theories such as the theory of structural fluctuation of a molecule in solution and the theory of diffusion controlled reaction, aiming at expanding the theory of structure and dynamics of molecules in solution phase.

Report

(5 results)
  • 2017 Final Research Report ( PDF )
  • 2016 Annual Research Report
  • 2015 Research-status Report
  • 2014 Research-status Report
  • 2013 Research-status Report
  • Research Products

    (38 results)

All 2017 2016 2015 2014 2013

All Journal Article (9 results) (of which Peer Reviewed: 9 results,  Acknowledgement Compliant: 7 results,  Open Access: 2 results) Presentation (28 results) (of which Int'l Joint Research: 5 results,  Invited: 6 results) Book (1 results)

  • [Journal Article] Photo Absorption of p-Coumaric Acid in Aqueous Solution: RISM-SCF-SEDD Theory Approach2017

    • Author(s)
      Kenji Hirano, Hiroshi Nakano, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki
    • Journal Title

      Journal of Computational Chemistry

      Volume: 印刷中 Issue: 18 Pages: 1567-1573

    • DOI

      10.1002/jcc.24784

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] A theoretical study on the optical absorption of green fluorescent protein chromophore in solutions2017

    • Author(s)
      Ken Kajita, Hiroshi Nakano, and Hirofumi Sato
    • Journal Title

      Molecular Simulation

      Volume: 印刷中

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] A theory of diffusion controlled reactions in polyatomic molecule system2016

    • Author(s)
      K. Kasahara and H. Sato
    • Journal Title

      J. Chem. Phys.

      Volume: 145 Issue: 19 Pages: 194502-194502

    • DOI

      10.1063/1.4967400

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Solvent structure of ionic liquid with carbon dioxide2016

    • Author(s)
      Kenichi Kikui, Seigo Hayaki, Kentaro Kido, Daisuke Yokogawa, Kento Kasahara, Yoshihiro Matsumura, Hirofumi Sato, and Shigeyoshi Sakaki
    • Journal Title

      Journal of Molecular Liquids

      Volume: 217 Pages: 12-16

    • DOI

      10.1016/j.molliq.2015.06.061

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach2015

    • Author(s)
      K. Kido, K. Kasahara, D. Yokogawa, and H. Sato
    • Journal Title

      J. Chem. Phys.

      Volume: 143 Issue: 1 Pages: 014103-014103

    • DOI

      10.1063/1.4923007

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] An integral equation theory for solvation effects on the molecular structural fluctuation2015

    • Author(s)
      Yoshihiro Matsumura and Hirofumi Sato
    • Journal Title

      The Journal of Chemical Physics

      Volume: 143 Issue: 1 Pages: 014104-014104

    • DOI

      10.1063/1.4923038

    • NAID

      120005712952

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Theoretical Studies on the Electronic States and Liquid Structures of Ferrocenium-Based Ionic Liquids2015

    • Author(s)
      Hiroshi Nakano, Junki Noguchi, Tomoyuki Mochida, and Hirofumi Sato
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 印刷中 Issue: 21 Pages: 5181-5188

    • DOI

      10.1021/jp509859f

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Solvatochromic Shift of Brooker’s Merocyanine: Hartree-Fock Exchange in Time Dependent Density Functional Calculation and Hydrogen Bonding Effect2014

    • Author(s)
      Takuya Wada, Hiroshi Nakano, and Hirofumi Sato
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 10 Issue: 10 Pages: 4535-4547

    • DOI

      10.1021/ct5004884

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Theoretical study on the ionization of aniline in aqueous solutions2013

    • Author(s)
      Yoshihiro Matsumura, Kenji Iida, and Hirofumi Sato
    • Journal Title

      Chemical Physics Letters

      Volume: 584 Pages: 103-107

    • DOI

      10.1016/j.cplett.2013.08.081

    • NAID

      120005341891

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Presentation] フェノールフタレインに関する理論的研究2016

    • Author(s)
      棚橋祐太、笠原健人、中農浩史、福田良一、佐藤啓文
    • Organizer
      第39回溶液化学シンポジウム
    • Place of Presentation
      産業技術総合研究所 つくばセンター共用講堂
    • Year and Date
      2016-11-10
    • Related Report
      2016 Annual Research Report
  • [Presentation] 拡散律速反応ダイナミクスの分子理論2016

    • Author(s)
      笠原健人、佐藤啓文
    • Organizer
      第39回溶液化学シンポジウム
    • Place of Presentation
      産業技術総合研究所 つくばセンター共用講堂
    • Year and Date
      2016-11-10
    • Related Report
      2016 Annual Research Report
  • [Presentation] Toward a method to calculate quantum rate constants of chemical reactions in solution using ring polymer molecular dynamics method2016

    • Author(s)
      Takuya Iwakawa, Nozomu Oda, Hiroshi Nakano, Hirofumi Sato
    • Organizer
      JFS-Joint Symposium on Theoretical and Computational Science of Complex System
    • Place of Presentation
      FIFC, Kyoto University
    • Year and Date
      2016-10-26
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] A theory of diffusion controlled reactions in polyatomic molecule system2016

    • Author(s)
      Kento Kasahara, Hirofumi Sato
    • Organizer
      4th International Conference on Molecular Simulation (ICMS 2016)
    • Place of Presentation
      Crowne Plaza Shanghai Hotel, Shanghai
    • Year and Date
      2016-10-23
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Molecular theory of chemical processes in condensed phase2016

    • Author(s)
      Hirofumi Sato
    • Organizer
      International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016)
    • Place of Presentation
      Noyori Conference Hall, Nagoya University
    • Year and Date
      2016-10-10
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Diffusion-controlled Reactions in Polyatomic Systems Based on Smoluchowski- like Equation2016

    • Author(s)
      Kento Kasahara, Hirofumi Sato
    • Organizer
      International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016)
    • Place of Presentation
      Noyori Conference Hall, Nagoya University
    • Year and Date
      2016-10-10
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 分子性液体における拡散律速反応2016

    • Author(s)
      笠原健人、佐藤啓文
    • Organizer
      第10回分子科学討論会
    • Place of Presentation
      神戸ファッションマート
    • Year and Date
      2016-09-13
    • Related Report
      2016 Annual Research Report
  • [Presentation] Theoretical study of phenolphthalein in solution2016

    • Author(s)
      Yuta Tanahashi, Hirofumi Sato
    • Organizer
      第32回反応化学討論会
    • Place of Presentation
      大宮ソニックシティホール
    • Year and Date
      2016-06-01
    • Related Report
      2016 Annual Research Report
  • [Presentation] 分子性液体中における拡散律速反応ダイナミクス2016

    • Author(s)
      笠原健人、佐藤啓文
    • Organizer
      第19回理論化学討論会
    • Place of Presentation
      早稲田大学西早稲田キャンパス
    • Year and Date
      2016-05-23
    • Related Report
      2016 Annual Research Report
  • [Presentation] 溶液中のフェノールフタレインにおける電子状態と吸光波長に関する理論的研究2016

    • Author(s)
      棚橋祐太、佐藤啓文
    • Organizer
      日本化学会第96春季年会(2016)
    • Place of Presentation
      同志社大学京田辺キャンパス
    • Year and Date
      2016-03-24
    • Related Report
      2015 Research-status Report
  • [Presentation] 凝縮系化学過程の分子理論2015

    • Author(s)
      佐藤啓文
    • Organizer
      神戸大学理学研究科セミナー
    • Place of Presentation
      神戸大学理学研究科
    • Year and Date
      2015-11-27
    • Related Report
      2015 Research-status Report
    • Invited
  • [Presentation] Molecular theories for chemical processes in the condensed phaseMolecular theories for chemical processes in the condensed phase2015

    • Author(s)
      Hirofumi Sato
    • Organizer
      Bristol-Heidelberg-Kyoto symposium
    • Place of Presentation
      The university of Bristol
    • Year and Date
      2015-11-05
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 溶液内分子の電子励起スペクトルの理論研究2015

    • Author(s)
      岩川卓矢、佐藤啓文
    • Organizer
      第5回CSJ化学フェスタ
    • Place of Presentation
      タワーホール船堀
    • Year and Date
      2015-10-13
    • Related Report
      2015 Research-status Report
  • [Presentation] ビチオフェン誘導体の光学的特性に対する溶媒和効果の理論的研究2015

    • Author(s)
      丸山健太、中農浩史、佐藤啓文
    • Organizer
      日本化学会第95春季年会
    • Place of Presentation
      日本大学理工学部(千葉・船橋)
    • Year and Date
      2015-03-26 – 2015-03-29
    • Related Report
      2014 Research-status Report
  • [Presentation] 分子の励起スペクトルに対する溶媒和効果の理論研究2015

    • Author(s)
      岩川卓矢、佐藤啓文
    • Organizer
      日本化学会第95春季年会
    • Place of Presentation
      日本大学理工学部(千葉・船橋)
    • Year and Date
      2015-03-26 – 2015-03-29
    • Related Report
      2014 Research-status Report
  • [Presentation] Chemical Processes in Solution Phase at Molecular Level: Reaction, Excitation and Diffusion2015

    • Author(s)
      Hirofumi Sato
    • Organizer
      Pure and Applied Chemistry International Conference 2015(PACCON2015)
    • Place of Presentation
      Bangkok (Thailand)
    • Year and Date
      2015-01-21 – 2015-01-23
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] RISM-SCF-SEDD法による水中のマイケル付加反応に関する理論的研究2014

    • Author(s)
      原健太朗、山口滋、中農浩史、佐藤啓文
    • Organizer
      第37回溶液化学シンポジウム
    • Place of Presentation
      アバンセ(佐賀・佐賀市)
    • Year and Date
      2014-11-12 – 2014-11-14
    • Related Report
      2014 Research-status Report
  • [Presentation] 分子性液体の分布関数理論の開発とその展開2014

    • Author(s)
      佐藤啓文、中農浩史、城戸健太朗、笠原健人
    • Organizer
      計算分子科学研究拠点 第5回研究会
    • Place of Presentation
      岡崎コンファレンスセンター(愛知・岡崎市)
    • Year and Date
      2014-10-17 – 2014-10-18
    • Related Report
      2014 Research-status Report
  • [Presentation] HMB/TCNE錯体の電荷移動に関する理論的研究2014

    • Author(s)
      坂本純一、佐藤 啓文
    • Organizer
      第8回分子科学討論会
    • Place of Presentation
      広島大学(広島・東広島)
    • Year and Date
      2014-09-21 – 2014-09-24
    • Related Report
      2014 Research-status Report
  • [Presentation] GFP発色団の溶液中での光吸収の理論的考察2014

    • Author(s)
      梶田憲、佐藤啓文、中農浩史
    • Organizer
      日本化学会第94春季年会
    • Place of Presentation
      名古屋大学
    • Related Report
      2013 Research-status Report
  • [Presentation] RISM-SCF-SEDD法によるエチレンカーボネイトの還元分解反応の理論的研究2014

    • Author(s)
      小田 望、笠原健人、中農浩史、佐藤 啓文
    • Organizer
      日本化学会第94春季年会
    • Place of Presentation
      名古屋大学
    • Related Report
      2013 Research-status Report
  • [Presentation] リチウムイオン二次電池の電解質溶液中におけるビニレンカーボネート分解反応に関 する理論的研究2013

    • Author(s)
      笠原 健人、佐藤 啓文
    • Organizer
      第16回理論化学討論会
    • Place of Presentation
      福岡市健康づくりサポートセンター(あいれふ)
    • Related Report
      2013 Research-status Report
  • [Presentation] 固体中で励起した分子の構造緩和に関する理論的研究2013

    • Author(s)
      成田真弘 、佐藤 啓文、中尾嘉秀
    • Organizer
      第7回分子科学討論会2013
    • Place of Presentation
      京都テルサ(京都府民総合交流プラザ)
    • Related Report
      2013 Research-status Report
  • [Presentation] 双直交基底第二量子化に基づく波動関数解析手法2013

    • Author(s)
      枡井 基典、佐藤 啓文
    • Organizer
      第7回分子科学討論会2013
    • Place of Presentation
      京都テルサ(京都府民総合交流プラザ)
    • Related Report
      2013 Research-status Report
  • [Presentation] レニウムと第一周期遷移金属からなる一次元鎖錯体の磁気的性質に関する理論的研究2013

    • Author(s)
      枡井 基典、佐藤 啓文、中尾嘉秀
    • Organizer
      錯体化学会第 63回討論会
    • Place of Presentation
      琉球大学
    • Related Report
      2013 Research-status Report
  • [Presentation] Theoretical Study of the additive decomposition in Lithium-Ion Batteries2013

    • Author(s)
      Kento Kasahara, Hirofumi Sato
    • Organizer
      The 33rd International Conference on Solution Chemistry (33ICSC)
    • Place of Presentation
      Kyoto Terrsa
    • Related Report
      2013 Research-status Report
  • [Presentation] Molecular Level Theories for Chemical Phenomena in Solution Systems2013

    • Author(s)
      Hirofumi Sato
    • Organizer
      The 5th JCS International Symposium
    • Place of Presentation
      Todai-ji Culture Center
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] 液体の理論化学2013

    • Author(s)
      佐藤啓文
    • Organizer
      九州大学理学部化学教室談話会公開講演会
    • Place of Presentation
      九州大学理学部化学科
    • Related Report
      2013 Research-status Report
    • Invited
  • [Book] 錯体化学選書10「金属錯体の量子・計算化学」2014

    • Author(s)
      横川大輔、佐藤啓文
    • Total Pages
      529
    • Publisher
      三共出版
    • Related Report
      2014 Research-status Report

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Published: 2014-07-25   Modified: 2019-07-29  

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