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2008 Fiscal Year Final Research Report

Theoretical Studies on the Pericyclic Reaction Mechanisms

Research Project

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Project/Area Number 18550015
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionGifu University

Principal Investigator

SAKAI Shogo  Gifu University, 工学部, 教授 (40221262)

Project Period (FY) 2006 – 2008
Keywords電子状態
Research Abstract

有機化学反応はイオン反応、ラジカル反応、およびペリ環状反応に分類されており、この内イオン反応、ラジカル反応は古くから知られておりその機構も十分研究されてきた。1960年代になり始めて明らかにされたペリ環状反応については未だその反応機構が十分理解されていない。本研究はペリ環状反応の基底状態、光励起状態における反応制御・設計を目的として反応機構の解析を行ないその基礎を築いた。

  • Research Products

    (29 results)

All 2009 2008 2007 2006

All Journal Article (11 results) (of which Peer Reviewed: 11 results) Presentation (18 results)

  • [Journal Article] Calculations suggest facile hydrogen relase from water using boranes and alanes as catalysts2009

    • Author(s)
      S. Swinnen, V. S. Nguyen, Shogo Sakai, M. T. Nguyen
    • Journal Title

      Chem. Phys. Lett. 472

      Pages: 175-180

    • Peer Reviewed
  • [Journal Article] Theoretical Studies of Metallo (Li and Na)-Ene Reactyion Mechanisms2008

    • Author(s)
      S. Sakai, T. Hikida
    • Journal Title

      J. Phys, Chem. A. 112

      Pages: 10985-10992

    • Peer Reviewed
  • [Journal Article] Theoretical Studies on the Photochemical Reaction Mechanisms of o-Xylylene. Effects of Phenyl Group for Elrctrocyclic Reaction Mechanism2008

    • Author(s)
      Sakai, T. Yamada
    • Journal Title

      Physical Chemistry Chemical Physics 10

      Pages: 3861-3866

    • Peer Reviewed
  • [Journal Article] Criteria for pericyclic and pseudopericyclic character of electrocyclization of (Z)-1,2.4.6-heptatetraene and (2Z)-2,4,5-hexatriene-1-imine2008

    • Author(s)
      S. Sakai
    • Journal Title

      Theor. Chem. Account 120

      Pages: 177-183

    • Peer Reviewed
  • [Journal Article] Theoretical Analysis of Concerted and Stepwise Mechanisms of Diels-Alder Reactions of Butadiene with Silaethylene and Disilene2007

    • Author(s)
      H. Wakayama, S. Sakai
    • Journal Title

      J. Phys. Chem. A 111

      Pages: 13575-13582

    • Peer Reviewed
  • [Journal Article] Synthesis, Structure and Properties of TTF-Carboxylate Bridged Paddlewheel Dirhodium Complexes, Rh2(ButCO2)3(TTFCO2) and Rh2(ButCO2)2(TTFCO2)22007

    • Author(s)
      M. Ebihara, M. Nomura, S.Sakai, and T. Kawamura
    • Journal Title

      Inorg. Chim. Acta 360

      Pages: 2345-2352

    • Peer Reviewed
  • [Journal Article] Theoretical Studies on the Role of Bridging Group of Cp Ligands for the Ziegler-Natta Catalysis2007

    • Author(s)
      S. Sakai, J. Mol
    • Journal Title

      Struc.(THEOCHEM) 804

      Pages: 35-39

    • Peer Reviewed
  • [Journal Article] Theoretical Studies on the Ene Reaction Mechanisms of Propene and Cyclopropene with Ethylene and Cyclopropene : Concerted and Stepwise2006

    • Author(s)
      S. Sakai
    • Journal Title

      J. Phys. Chem. A. 110

      Pages: 12891-12899

    • Peer Reviewed
  • [Journal Article] Theoretical Studies on the Electrocyclic Reactions of Bis(allene) and Vinylallene. Role of Allene Group2006

    • Author(s)
      S. Sakai
    • Journal Title

      J. Phys. Chem. A. 110

      Pages: 9443-9450

    • Peer Reviewed
  • [Journal Article] Theoreical Study on the Aromaticity of Transition States in Pericyclic Reactions2006

    • Author(s)
      S. Sakai
    • Journal Title

      J. Phys. Chem. A. 110

      Pages: 6339-6344

    • Peer Reviewed
  • [Journal Article] Theoretical Studies on the Li+ Ion Hydration System by the Molecular Dynamics Simulations with Ab Initio IMiC MO Method2006

    • Author(s)
      S. Morita and S. Sakai
    • Journal Title

      Bull. Chem. Soc. Japan 79

      Pages: 397-405

    • Peer Reviewed
  • [Presentation] 金属(Li, Na)ーエン反応機構の理論的研究。協奏機構か段階機構かあるいは金属触媒機構?2008

    • Author(s)
      酒井章吾、疋田貴大
    • Organizer
      第19回基礎有機化学討論会
    • Place of Presentation
      大阪大学コンベンションセンター
    • Year and Date
      2008-10-05
  • [Presentation] メタル(Li, Na)エン反応機構は"エン"反応か金属触媒反応か?2008

    • Author(s)
      酒井章吾、疋田貴大
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡国際会議場
    • Year and Date
      2008-09-27
  • [Presentation] IMiC MO法を用いたH3O+(H2O)nクラスターの理論的解析2008

    • Author(s)
      宇田川太郎、酒井章吾
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡国際会議場
    • Year and Date
      2008-09-26
  • [Presentation] Theoretical Studies of Metallo(Lianf Na)-Ene Reaction Mechanisms2008

    • Author(s)
      酒井章吾、疋田貴大
    • Organizer
      Eighth Triennial Congress of the World Association of Theoretical and Computational Chemists
    • Place of Presentation
      Sydney, Australia
    • Year and Date
      2008-09-15
  • [Presentation] あるペリ環状反応機構の理論的一考察2008

    • Author(s)
      酒井章吾
    • Organizer
      第15回北海道理論化学オープンセミナー2008
    • Place of Presentation
      北海道教育大学釧路校
    • Year and Date
      2008-08-17
  • [Presentation] Theoretical Studies on the Photochemical Electrocyclic Reaction Mechanisms2008

    • Author(s)
      酒井章吾
    • Organizer
      The 2nd International Symposium on Molecular Theory for Reral Systems
    • Place of Presentation
      Okazaki Conference Center
    • Year and Date
      2008-08-05
  • [Presentation] Theoretical Study on the role of bridging of Cp ligands for the Ziegler-Natta catalysis2008

    • Author(s)
      酒井章吾、小島幸弘
    • Organizer
      International Symposium on Creation and Control of Advanced Selective Catalysis as the celebration of 50th anniversary of the Catalysis Society of Japan
    • Place of Presentation
      京都大学
    • Year and Date
      2008-07-10
  • [Presentation] ブタジェンとジアゼンによるDiels-Alder 反応(協奏反応機構と段階反応機構の接点)2008

    • Author(s)
      山内拓巳、宇田川太郎、酒井章吾
    • Organizer
      第11回理論化学討論会
    • Place of Presentation
      慶応義塾大学理工学部矢上キャンパス
    • Year and Date
      2008-05-23
  • [Presentation] [2+2+2]反応機構と芳香族性に関する研究2007

    • Author(s)
      武田敬太郎、酒井章吾
    • Organizer
      第1回分子科学討論会
    • Place of Presentation
      東北大学
    • Year and Date
      2007-09-20
  • [Presentation] Theoretical Studies on the [2+2+2]reaction mechanism2007

    • Author(s)
      武田敬太郎、酒井章吾
    • Organizer
      International Symmposium on Molecular Theory for Real Systems
    • Place of Presentation
      京都大学
    • Year and Date
      2007-07-28
  • [Presentation] o-キシリレンの光励起電子環状反応機構に関する理論的研究2007

    • Author(s)
      山田豊和、酒井章吾
    • Organizer
      第10回理論化学討論会
    • Place of Presentation
      名古屋大学野依記念学術交流館
    • Year and Date
      2007-05-15
  • [Presentation] 高周期元素を含むペリ環状反応の設計および制御に対する理論的研究2007

    • Author(s)
      酒井章吾
    • Organizer
      特定領域研究「実在系の分子理論」第三回公開シンポジウム
    • Place of Presentation
      岡崎コンファレンスセンター
    • Year and Date
      2007-05-12
  • [Presentation] Pericyclic raction mechanisms and aromaticity2007

    • Author(s)
      酒井章吾
    • Organizer
      Practicing Chemistry with Theoretical Tools. On the occasion of Professor Mark S. Gordon's 65th Birthday
    • Place of Presentation
      Maui Prince Hotel
    • Year and Date
      2007-01-16
  • [Presentation] 計算化学から見た化学反応2006

    • Author(s)
      酒井章吾
    • Organizer
      広島大学量子生命科学セミナー
    • Place of Presentation
      広島大学
    • Year and Date
      2006-12-01
  • [Presentation] 幾何拘束型チーグラー・ナッタ触媒の配位子架橋の役割に関する理論的研究2006

    • Author(s)
      木村純一朗、酒井章吾
    • Organizer
      第29回情報化学討論会
    • Place of Presentation
      朱鷺メッセ、新潟
    • Year and Date
      2006-11-14
  • [Presentation] Ziegler-Natta型触媒の配位子の役割に関する理論的解析および設計2006

    • Author(s)
      酒井章吾
    • Organizer
      コンピュータ化学部会、有機金属部会合同例会
    • Place of Presentation
      大阪科学技術センター
    • Year and Date
      2006-10-24
  • [Presentation] アレン基を含む電子反応環状機構に関する新しい解釈2006

    • Author(s)
      酒井章吾
    • Organizer
      2006分子構造総合討論会
    • Place of Presentation
      静岡大学
    • Year and Date
      2006-09-20
  • [Presentation] Theoretical Studies on the electrocyclic reactions of bisallene and vinylallene. -Rolw of allene group2006

    • Author(s)
      酒井章吾
    • Organizer
      XIIth International Congress of Quantum Chemistry
    • Place of Presentation
      Kyoto Terrsa, Japan
    • Year and Date
      2006-05-22

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Published: 2010-06-10   Modified: 2016-04-21  

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