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Elucidate the confinement effects on transition state in nanoreaction fields using quantum-chemical model

Research Project

Project/Area Number 17KT0097
Research Category

Grant-in-Aid for Scientific Research (C)

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

Principal Investigator

Fukuda Ryoichi  京都大学, 実験と理論計算科学のインタープレイによる触媒・電池の元素戦略研究拠点ユニット, 特定准教授 (40397592)

Project Period (FY) 2017-07-18 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2019: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2018: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2017: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Keywords計算化学 / 触媒化学 / 理論計算化学 / 量子化学 / ナノ構造 / 触媒 / 光化学
Outline of Final Research Achievements

Chemical reaction pathways may be controlled by confining the system in tight space. To elucidate the reaction pathway, including transition states, we need to perform quantum chemical calculations. In this study, we developed the method of quantum chemical calculations for considering the confinement effect by confining the quantum chemical system in a small cavity. This method was applied to elucidate the reaction pathway, including transition states. We studied the mechanism of pericyclization reactions and isomerization reactions. The confinement effect gave stress to the reactant or suppressed the volume change in the transition state. Consequently, the overall reaction could be controlled by such confinement effects. Based on these findings, we proposed the new control factors, such as microscopic volume and pressure, for the chemical reaction mechanisms. Additionally, the proposed strategy may be extended for studying the mechanochemical methodologies.

Academic Significance and Societal Importance of the Research Achievements

熱力学的パラメータのうち温度や粒子数は、量子化学計算に比較的素直に取り込むことができ、反応自由エネルギーに対する温度やアンサンブルの効果は広く検討されている。一方で、体積や圧力は巨視的な量で、基本的に単分子を扱う量子化学計算で、体積や圧力をあらわに考慮する事は自明ではない。本研究では、単分子の量子化学計算に体積や圧力の概念を取り入れ、さらに化学反応のエネルギーを議論する方法を提案することで、ミクロな視点での反応制御に、体積や圧力という新たな制御因子を加える事ができた。また、本研究の成果は、機械的エネルギーによる化学制御であるメカノケミカル法とも関連しており、さらなる展開が期待できる。

Report

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

    (22 results)

All 2020 2019 2018 2017 Other

All Int'l Joint Research (2 results) Journal Article (9 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 9 results,  Open Access: 3 results) Presentation (11 results) (of which Int'l Joint Research: 4 results,  Invited: 3 results)

  • [Int'l Joint Research] Chimie ParisTech(フランス)

    • Related Report
      2018 Research-status Report
  • [Int'l Joint Research] University of Parma(Italy)

    • Related Report
      2017 Research-status Report
  • [Journal Article] Pseudo-Jahn-Teller effect on the lowest triplet state of para-benzoquinone involving inequivalent carbonyl bonds2020

    • Author(s)
      Nakatani Kaho、Sato Hirofumi、Fukuda Ryoichi
    • Journal Title

      Chemical Physics Letters

      Volume: 741 Pages: 137072-137072

    • DOI

      10.1016/j.cplett.2019.137072

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Reaction Behavior of the NO Molecule on the Surface of an Mn Particle (M = Ru, Rh, Pd, and Ag; n = 13 and 55): Theoretical Study of Its Dependence on Transition-Metal Element2019

    • Author(s)
      Takagi Nozomi、Ishimura Kazuya、Fukuda Ryoichi、Ehara Masahiro、Sakaki Shigeyoshi
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 123 Issue: 32 Pages: 7021-7033

    • DOI

      10.1021/acs.jpca.9b04069

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Chemical Computation-Driven Development of Cu-Shell?Ru-Core Nanoparticle Catalyst for NO Reduction Reaction2019

    • Author(s)
      Ohyama Junya、Shibano Jumpei、Satsuma Atsushi、Fukuda Ryoichi、Yamamoto Yuta、Arai Shigeo、Shishido Tetsuya、Asakura Hiroyuki、Hosokawa Saburo、Tanaka Tsunehiro
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 123 Issue: 33 Pages: 20251-20256

    • DOI

      10.1021/acs.jpcc.9b03687

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Catalysis of Cu Cluster for NO Reduction by CO: Theoretical Insight into the Reaction Mechanism2019

    • Author(s)
      N. Takagi, K. Ishimura, H. Miura, T. Shishido, R. Fukuda, M. Ehara, S. Sakaki
    • Journal Title

      ACS Omega

      Volume: 4 Issue: 2 Pages: 2596-2609

    • DOI

      10.1021/acsomega.8b02890

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Electronic Origin of Catalytic Nitric Oxide Reduction upon Small Rhodium and Copper Clusters2019

    • Author(s)
      FUKUDA Ryoichi
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 18 Issue: 1 Pages: 95-101

    • DOI

      10.2477/jccj.2018-0037

    • NAID

      130007603385

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Quantum Chemical Study on the High-Pressure Effect for [4 + 4] Retrocycloaddition of Anthracene Cyclophane Photodimer2019

    • Author(s)
      Fukuda Ryoichi、Nakatani Kaho
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 123 Issue: 7 Pages: 4493-4501

    • DOI

      10.1021/acs.jpcc.8b10825

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Mechanism of NO?CO reaction over highly dispersed cuprous oxide on γ-alumina catalyst using a metal?support interfacial site in the presence of oxygen: similarities to and differences from biological systems2018

    • Author(s)
      Fukuda Ryoichi、Sakai Shogo、Takagi Nozomi、Matsui Masafuyu、Ehara Masahiro、Hosokawa Saburo、Tanaka Tsunehiro、Sakaki Shigeyoshi
    • Journal Title

      Catalysis Science & Technology

      Volume: 8 Issue: 15 Pages: 3833-3845

    • DOI

      10.1039/c8cy00080h

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study2018

    • Author(s)
      Shiraogawa Takafumi、Candel Gaelle、Fukuda Ryoichi、Ciofini Ilaria、Adamo Carlo、Okamoto Akimitsu、Ehara Masahiro
    • Journal Title

      Journal of Computational Chemistry

      Volume: 40 Issue: 1 Pages: 127-134

    • DOI

      10.1002/jcc.25553

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Diels?Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure2017

    • Author(s)
      Yang Tao、Fukuda Ryoichi、Cammi Roberto、Ehara Masahiro
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 121 Issue: 22 Pages: 4363-4371

    • DOI

      10.1021/acs.jpca.7b02805

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Presentation] パラジウム触媒によるプロピレン完全酸化反応メカニズムの理論研究2019

    • Author(s)
      福田良一
    • Organizer
      第124回触媒討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] メトキシ置換 2-(2-hydroxyphenyl)benzimidazole 異性体の励起状態分子内プロトン移動反応における溶媒効果及び置換基効果2019

    • Author(s)
      福田良一、糀谷暁
    • Organizer
      第22回理論化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] The mechanism of triplet-sensitized isomerization of stilbene2019

    • Author(s)
      中谷佳萌、福田良一
    • Organizer
      第22回理論化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Theoretical Study on the Electronic Origin and Reaction Mechanism of Catalytic Nitric Oxide Reduction with Metal Clusters2019

    • Author(s)
      R. Fukuda, K. Nakatani, N. Takagi, M. Ehara, S. Sakaki
    • Organizer
      Materials Research Meeting 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] CO Oxidation and NO Reduction on Pd-loaded Sr3Fe2O7-δ Catalyst: A Theoretical Approach2019

    • Author(s)
      K. R. Vignesh, A. Velloth, R. Fukuda, S. Hosokawa, T. Tanaka, M. Ehara
    • Organizer
      Materials Research Meeting 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 理論計算化学の基礎から触媒化学へ」2019

    • Author(s)
      福田良一
    • Organizer
      第13回触媒道場
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] Quantum Chemistry for Confined Molecular and Electronic Structures with XP PCM2019

    • Author(s)
      Ryoichi Fukuda
    • Organizer
      Theoretical and Computational Chemistry of Complex Systems
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] アミノ酸の真空紫外励起と円二色性及び光分解過程の理論計算2019

    • Author(s)
      福田良一
    • Organizer
      第23回HiSOR研究会
    • Related Report
      2018 Research-status Report
    • Invited
  • [Presentation] Pressure effect on chemical reaction studied with molecular quantum chemistry2018

    • Author(s)
      R. Fukuda, K. Nakatani
    • Organizer
      7th JCS SYMPOSIUM
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] アントラセンシクロファン異性化反応に対する圧力効果: XP-PCMによる研究2018

    • Author(s)
      中谷佳萌,福田良一
    • Organizer
      第21回理論化学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] 量子化学計算によるアントラセンシクロファン[4+4]環化付加反応に対する圧力効果の解明2018

    • Author(s)
      中谷佳萌、福田良一
    • Organizer
      日本化学会第98春季年会
    • Related Report
      2017 Research-status Report

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

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