Development of a High-Speed Automated Exploration Method for Reaction Routes and Application to Selective Reaction Control

• Project/Area Number: 21350007
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Toyota Physical & Chemical Research Institute
• Principal Investigator: OHNO Koichi 公益財団法人豊田理化学研究所, その他部局等, フェロー (60012499)
• Co-Investigator(Kenkyū-buntansha): IWAMOTO Takeaki 東北大学, 大学院・理学研究科, 教授 (70302081)
• Project Period (FY): 2009 – 2011
• Project Status: Completed (Fiscal Year 2011)
• Budget Amount: ¥19,630,000 (Direct Cost: ¥15,100,000、Indirect Cost: ¥4,530,000); Fiscal Year 2011: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000); Fiscal Year 2010: ¥6,240,000 (Direct Cost: ¥4,800,000、Indirect Cost: ¥1,440,000); Fiscal Year 2009: ¥9,620,000 (Direct Cost: ¥7,400,000、Indirect Cost: ¥2,220,000)
• Keywords: 化学反応 / 反応経路 / 反応制御 / 反応経路探索 / 立体反応過程 / ケイ素化合物 / データ処理 / 反応機構 / 不斉触媒 / 表面反応過程 / 触媒作用 / クラスター / 自動探索 / 自動解析 / 遷移構造

Research Abstract

The GRRM method based on potential energies obtained by quantum chemical calculations has been considerably improved to search important structures and reaction routes quickly with preferential searching of the lower-energy parts and parallel procedures in the GRRM calculations. A graphical display system has also been developed for easier usage of the GRRM method. These methods were then applied to real reaction channels and some aspects of selective reaction control.

Research Products

• [Journal Article] Exploring Multiple Potential Energy Surfaces : Photochemistry of Small Carbonyl Compounds (2012)
  • Author(s): S. Maeda, K. Ohno, K. Morokuma
  • Journal Title: Advances in Physical Chemistry Volume: Vol.2012 Pages: 1-13
  • DOI: 10.1155/2012/268124
  • Peer Reviewed
• [Journal Article] Systematic Exploration of Chemical Structures and Reaction Pathways on the Quantum Chemical Potential Energy Surface by Means of the Anharmonic Downward Distortion Following Method (2012)
  • Author(s): K. Ohno, Y. Osada
  • Journal Title: Progress in Theoretical Chemistry and Physics Volume: Vol.22 Pages: 381-394
  • DOI: 10.1007/978-94-007-2076-3_22
  • ISBN: 9789400720756, 9789400720763
  • Peer Reviewed
• [Journal Article] Systematic Exploration of Chemical Structures and Reaction Pathways on the Quantum Chemical Potential Energy Surface by Means of the Anharmonic Downward Distortion Following Method (2012)
  • Author(s): K.Ohno, Y.Osada
  • Journal Title: Progress in Theoretical Chemistry and Physics Volume: 22 Pages: 381-394
  • Peer Reviewed
• [Journal Article] Automated Exploration of Chemical Reaction Pathways (2011)
  • Author(s): K. Ohno, S. Maeda
  • Journal Title: Molecular Science Volume: Vol.5 Pages: 1-16
  • NAID: 130000886422
  • URL: http://dx.doi.org/10.3175/molsci.5.A0042
  • Peer Reviewed
• [Journal Article] Automated Exploration of Chemical Reaction Pathways (2011)
  • Author(s): K.Ohno, S.Maeda
  • Journal Title: Molecular Science Volume: 5 Issue: 1 Pages: A0042-A0042
  • DOI: 10.3175/molsci.5.A0042
  • NAID: 130000886422
  • ISSN: 1881-8404
  • Peer Reviewed
• [Journal Article] Long-Range Migration of a Water Molecule to Catalyze a Tautomerization in Photoionization of the Hydrated Formamide Cluster (2010)
  • Author(s): S. Maeda, Y. Matsuda, K. Ohno, et al.
  • Journal Title: J. Phys. Chem. A Volume: Vol.114 Issue: 44 Pages: 11896-11899
  • DOI: 10.1021/jp107034y
  • Peer Reviewed
• [Journal Article] Theoretical Investigation of the Reaction Pathway of O Atom on Si(001)-(2x1) (2010)
  • Author(s): S. Ohno, K. Shudo, K. Ohno, et al
  • Journal Title: J. Phys. Chem. C Volume: Vol.114 Issue: 37 Pages: 15671-15677
  • DOI: 10.1021/jp102883c
  • Peer Reviewed
• [Journal Article] Synthesis and Structures of Stable Base-Free Dialkylsilanimines (2010)
  • Author(s): T. Iwamoto, K. Ohno, et al.
  • Journal Title: New J. Chemistry Volume: Vol.34 Issue: 8 Pages: 1637-1645
  • DOI: 10.1039/c0nj00121j
  • Peer Reviewed
• [Journal Article] A Systematic Study on the RuHCl-BINAP Catalyzed Asymmetric Hydrogenation Mechanism by the Global Reaction Route Mapping Method (2010)
  • Author(s): K. Ohno, S. Maeda
  • Journal Title: J. Molecular Catalysis A Chemical. A Volume: Vol.324 Issue: 1-2 Pages: 133-140
  • DOI: 10.1016/j.molcata.2010.03.004
  • Peer Reviewed
• [Journal Article] A Systematic Study on the RuHCl-BINAP Catalyzed Asymm-etric Hydrogenation Mechanism by the Global Reaction Route Mapping Method (2010)
  • Author(s): K.Ohno, S.Maeda
  • Journal Title: J.Molecular Catalysis A Volume: 324 Pages: 133-140
  • Peer Reviewed
• [Journal Article] Synthesis and Structures of Stable Base-Free Dialkyl-silanimines (2010)
  • Author(s): T.Iwamoto, N.Ohnishi, Z.Gui, S.Ishida, H.Isobe, S.Maeda, K.Ohno, M.Kira
  • Journal Title: New J.Chemistry Volume: 34 Pages: 1637-1645
  • Peer Reviewed
• [Journal Article] Theoretical Investigation of the Reaction Pathway of O Atom on Si(001)-(2x1) (2010)
  • Author(s): S.Ohno, K.Shudo, M.Tanaka, S.Maeda, K.Ohno
  • Journal Title: J.Phys.Chem.C Volume: 114 Pages: 15671-15677
  • Peer Reviewed
• [Journal Article] Long-Range Migration of a Water Molecule to Catalyze a Tautomerization in Photoionization of the Hydrated Formamide Cluster (2010)
  • Author(s): S.Maeda, Y.Matsuda, S.Mizutani, A.Fujii, K.Ohno
  • Journal Title: J.Phys.Chem.A Volume: 114 Pages: 11896-11899
  • Peer Reviewed
• [Journal Article] A Systematic Study on the RuHCl-BINAP Catalyzed Asymmetric Hydrogenation Mechanism by the Global Reaction Route Mapping Method (2010)
  • Author(s): K.Ohno, S.Maeda
  • Journal Title: J.Molecular Catalysis A (印刷中)
  • Peer Reviewed
• [Journal Article] Synthesis and Structures of Stable Base-Free Dialkyl-silanimines (2010)
  • Author(s): T.Iwamoto, N.Ohnishi, Z.Gui, S.Ishida, H.Isobe, S.Maeda, K.Ohno, M.Kira
  • Journal Title: New J.Chemistry DOI : 10.1039/c0nj00121j (印刷中)
  • Peer Reviewed
• [Journal Article] An Automated and Systematic Transition-Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods (2009)
  • Author(s): S. Maeda, K. Ohno, K. Morokuma
  • Journal Title: J. Chemical. Theory and Computation Volume: Vol.5 Issue: 10 Pages: 2734-2743
  • DOI: 10.1021/ct9003383
  • Peer Reviewed
• [Journal Article] An Automated and Systematic Transition-Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods (2009)
  • Author(s): S.Maeda, K.Ohno, K.Morokuma
  • Journal Title: J.Chemical.Theory and Computation. 5 Pages: 2734-2743
  • Peer Reviewed
• [Presentation] GRRM法による電解液添加剤VCの還元分解経路解析 (2012)
  • Author(s): 宮本開任、旭良司、大野公一
  • Organizer: 電気化学会第79大会
  • Place of Presentation: 浜松アクトシテイ
  • Year and Date: 2012-03-30
• [Presentation] GRRM法による電解液添加剤VCの還元分解経路解析 (2012)
  • Author(s): 宮本開任、旭良司、大野公一
  • Organizer: 電気化学会第79回大会
  • Place of Presentation: 浜松(アクトシティ浜松)
  • Year and Date: 2012-03-30
• [Presentation] GRRM-GDSP法による立体反応過程の自動探索 (2012)
  • Author(s): 大野公一、佐藤寛子、岩本武明
  • Organizer: 日本化学会第92春季年会
  • Place of Presentation: 慶大日吉
  • Year and Date: 2012-03-27
• [Presentation] GRRM-GDSP法による立体反応過程の自動探索 (2012)
  • Author(s): 大野公一、佐藤寛子、岩本武明
  • Organizer: 日本化学会第92春季大会
  • Place of Presentation: 慶応大学日吉キャンパス
  • Year and Date: 2012-03-27
• [Presentation] 反応経路探索プログラムGRRM11とGUIの開発 (2011)
  • Author(s): 大野公一
  • Organizer: シンポジウム「反応経路探索のニューフロンティア2011」
  • Place of Presentation: 北海道大学
  • Year and Date: 2011-09-24
• [Presentation] 反応経路探索プログラムGRRM11とGUIの開発 (2011)
  • Author(s): 大野公一
  • Organizer: シンポジウム「反応経路探索のニューフロンティア」
  • Place of Presentation: 札幌(北海道大学)
  • Year and Date: 2011-09-24
• [Presentation] アントリル基をもつジシラメチレンアジリジンの合成、構造と反応 (2011)
  • Author(s): 岩本武明、大野公一, 他
  • Organizer: 第22回基礎有機化学討論会
  • Place of Presentation: つくば国際会議場
  • Year and Date: 2011-09-21
• [Presentation] アントリル基をもつジシラメチレンアジリジンの合成、構造と反応 (2011)
  • Author(s): 岩本武明、大西展義、前田理、大野公一、石田真太郎
  • Organizer: 第22回基礎有機化学討論会
  • Place of Presentation: つくば(つくば国際会議場)
  • Year and Date: 2011-09-21
• [Presentation] 化学反応経路自動探索の効率化:GRRMプログラムのパフォーマンスの検討 (2011)
  • Author(s): 大野公一
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌コンベンションセンター
  • Year and Date: 2011-09-20
• [Presentation] 化学反応経路自動探索の効率化:GRRMプログラムのパフォーマンスの検討 (2011)
  • Author(s): 大野公一
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌(札幌コンベンションセンター)
  • Year and Date: 2011-09-20
• [Presentation] 反転δ結合を有するケイ素クラスターの合成と構造 (2011)
  • Author(s): 降矢裕一、石田真太郎、大野公一、岩本武明
  • Organizer: 平成23年度化学系学協会東北大会
  • Place of Presentation: 仙台(東北大学)
  • Year and Date: 2011-09-17
• [Presentation] GRRM法を用いたテトラシリルジシレンの異性化経路探索 (2011)
  • Author(s): 吉田直樹、石田真太郎、前田理、大野公一、岩本武明
  • Organizer: 平成23年度化学系学協会東北大会
  • Place of Presentation: 仙台(東北大学)
  • Year and Date: 2011-09-17
• [Presentation] Efficient Performance of the GRRM Method as an Explorer of Novel Reaction Channels and Chemical Structures (2011)
  • Author(s): K. Ohno, Y. Osada
  • Organizer: QSCP-XVI
  • Place of Presentation: 石川県立美術館
  • Year and Date: 2011-09-15
• [Presentation] Efficient Performance of the GRRM Method as an Explorer of Novel Reaction Channels and Chemical Structures (2011)
  • Author(s): K.Ohno, Y.Osada
  • Organizer: QSCP-XVI
  • Place of Presentation: 金沢(石川県立美術館)
  • Year and Date: 2011-09-15
• [Presentation] Automated Exploration of Global Reaction Route Maps on the Potential Energy Surface (2011)
  • Author(s): K. Ohno, S. Maeda
  • Organizer: ISTCP7
  • Place of Presentation: 早稲田大学
  • Year and Date: 2011-09-07
• [Presentation] Automated Exploration of Global Reaction Route Maps on the Potential Energy Surface (2011)
  • Author(s): K.Ohno, S.Maeda
  • Organizer: ISTCP7
  • Place of Presentation: 東京(早稲田大学)
  • Year and Date: 2011-09-07
• [Presentation] Automated Web-Browser Visualization of the Whole Lists of Chemical Structures and Reaction Channels Explored by the Global Reaction Route Mapping Method (2011)
  • Author(s): K. Ohno, Y. Osada, T. Iwamoto, S. Maeda
  • Organizer: WATOC-2011
  • Place of Presentation: サンチャゴデコンポステラ(スペイン)
  • Year and Date: 2011-07-17
• [Presentation] Automated Web-Browser Visualization of the Whole Lists of Chemical Structures and Reaction Channels Explored by the Global Reaction Route Mapping Method (2011)
  • Author(s): K.Ohno, Y.Osada, T.Iwamoto, S.Maeda
  • Organizer: WATOC-2011
  • Place of Presentation: スペイン(サンチャゴ・デ・コンポステラ)
  • Year and Date: 2011-07-17
• [Presentation] Automated Exploration of Fragmentation Pathways for Designing Synthetic Reaction Routes (2011)
  • Author(s): 大野公一、岩本武明、長田有人
  • Organizer: 第27回化学反応討論会
  • Place of Presentation: 東京工業大学
  • Year and Date: 2011-06-08
• [Presentation] Automated Exploration of Fragmentation Pathways for Designing Synthetic Reaction Routes (2011)
  • Author(s): 大野公一、岩本武明、長田有人
  • Organizer: 第27回化学反応討論会
  • Place of Presentation: 東京(東京工大)
  • Year and Date: 2011-06-08
• [Presentation] Automated Global Reaction Route Mapping on the Potential Energy Surface (2011)
  • Author(s): K. Ohno
  • Organizer: 4^<th> JCS Symposium
  • Place of Presentation: Liblice城(チェコ)
  • Year and Date: 2011-05-20
• [Presentation] Automated Global Reaction Route Mapping on the Potential Energy Surface (2011)
  • Author(s): K.Ohno
  • Organizer: 4^<th> JCS Symposium
  • Place of Presentation: チェコ(Liblice城)
  • Year and Date: 2011-05-20
• [Presentation] 化学反応経路探索プログラムGRRMの機能拡充と並列化 (2011)
  • Author(s): 大野公一、長田有人、前田理、諸熊奎冶
  • Organizer: 第14回理論化学討論会
  • Place of Presentation: 岡山大学
  • Year and Date: 2011-05-13
• [Presentation] 化学反応経路自動探索プログラムGRRMの機能拡充と並列化 (2011)
  • Author(s): 大野公一、長田有人、前田理、諸熊奎冶
  • Organizer: 第14回理論化学討論会
  • Place of Presentation: 岡山(岡山大学)
  • Year and Date: 2011-05-13
• [Presentation] GRRM-GDSP法による完全原子効率合成反応過程の自動探索 (2011)
  • Author(s): 大野公一、長田有人、岩本武明
  • Organizer: 日本化学会第91春季年会
  • Place of Presentation: 神奈川大学
  • Year and Date: 2011-03-27
• [Presentation] GRRM-GDSP法による完全原子効率合成反応過程の自動探索 (2011)
  • Author(s): 大野公一、長田有人、岩本武明
  • Organizer: 日本化学会第91春季年会
  • Place of Presentation: 横浜(神奈川大学)
  • Year and Date: 2011-03-27
• [Presentation] ジシレンの異性化に関する非経験的反応経路探索 (2011)
  • Author(s): 吉田直樹、大野公一、岩本武明, 他
  • Organizer: 日本化学会第91春季年会
  • Place of Presentation: 神奈川大学
  • Year and Date: 2011-03-26
• [Presentation] ジシレンの異性化に関する非経験的反応経路探索 (2011)
  • Author(s): 吉田直樹、石田真太郎、前田理、大野公一、岩本武明
  • Organizer: 日本化学会第91春季年会
  • Place of Presentation: 横浜(神奈川大学)
  • Year and Date: 2011-03-26
• [Presentation] Large Scale Automated Exploration of Chemical Structures and Transition Structures by the Global Reaction Route Mapping Method (2010)
  • Author(s): K. Ohno, T. Iwamoto, et al
  • Organizer: Pacifichem2010
  • Place of Presentation: Honolulu(USA)
  • Year and Date: 2010-12-18
• [Presentation] Large Scale Automated Exploration of Chemical Structures and Transition Structures by the Global Reaction Route Mapping Method (2010)
  • Author(s): K.Ohno, T.Iwamoto, Y.Osada, S.Maeda
  • Organizer: Pacifichem2010
  • Place of Presentation: 米国、ホノルル
  • Year and Date: 2010-12-18
• [Presentation] Synthesis and Properties of Stable Base-Free Dialkylsilanimines and THF-mediated Silanimine-silaenamine Isomerization via 1, 3-Sylyl Migration (2010)
  • Author(s): T. Iwamoto, K. Ohno, et al
  • Organizer: Paifichem2010
  • Place of Presentation: Honolulu(USA)
  • Year and Date: 2010-12-17
• [Presentation] Synthesis and properties of stable base-free dialkylsilanimines and THF-mediated silanimine-silaenamine isomerization via 1,3-silyl migration (2010)
  • Author(s): T.Iwamoto, N.Ohnishi, Z.Gui, S.Ishida, H.Isobe, S.Maeda, K.Ohno, M.Kira
  • Organizer: Pacifichem2010
  • Place of Presentation: 米国、ホノルル
  • Year and Date: 2010-12-17
• [Presentation] ルイス塩基の配位によって促進されるシランイミンからシラエナミンへの異性化 (2010)
  • Author(s): 大西展義、大野公一、岩本武明, 他
  • Organizer: 第21回基礎有機化学討論会
  • Place of Presentation: 名古屋大学
  • Year and Date: 2010-09-09
• [Presentation] ルイス塩基の配位によって促進されるシランイミンからシラエナミンへの異性化 (2010)
  • Author(s): 大西展義、石田真太郎、前田理、大野公一、岩本武明
  • Organizer: 第21回基礎有機化学討論会
  • Place of Presentation: 名古屋(名古屋大学)
  • Year and Date: 2010-09-09
• [Presentation] Systematic Exploration of Chemical Structures and Reaction Pathways on the Quantum Chemical Potential Energy Surfaces by Means of Anharmonic Downward Distortion Method (2010)
  • Author(s): K. Ohno
  • Organizer: QSCPV-XV
  • Place of Presentation: ケンブリッジ大学(英国)
  • Year and Date: 2010-09-01
• [Presentation] Systematic Exploration of Chemical Structures and Reaction Pathways on the Quantum Chemical Potential Energy Surfaces by Means of Anharmonic Downward Distortion Method (2010)
  • Author(s): K.Ohno
  • Organizer: QSCPV-XV
  • Place of Presentation: 英国(ケンブリッジ大学)
  • Year and Date: 2010-09-01
• [Presentation] Development of a Graphical Display System for Automated Exploration of Global Reaction Route Mapping (2010)
  • Author(s): 大野公一、岩本武明, 他
  • Organizer: 第26回化学反応討論会
  • Place of Presentation: 広島大学
  • Year and Date: 2010-06-02
• [Presentation] Development of a Graphical Display System for Automated Exploration of Global Reaction Route Mapping (2010)
  • Author(s): 大野公一、岩本武明、長田有人、前田理
  • Organizer: 第26回化学反応討論会
  • Place of Presentation: 東広島(広島大学)
  • Year and Date: 2010-06-02
• [Presentation] シランイミンからシラエテンへの異性化 (2010)
  • Author(s): 大西展義、大野公一、岩本武明, 他
  • Organizer: 日本化学会第90春季年会
  • Place of Presentation: 東大阪
  • Year and Date: 2010-03-28
• [Presentation] シライミンからシラエテンへの異性化反応 (2010)
  • Author(s): 大西展義、石田真太郎、磯部寛之、前田理、大野公一、岩本武明、吉良満夫
  • Organizer: 日本化学会第90春季年会
  • Place of Presentation: 東大阪
  • Year and Date: 2010-03-28
• [Presentation] 量子化学計算による化学構造と反応経路の大規模自動探索 (2010)
  • Author(s): 大野公一、前田理、長田有人
  • Organizer: 日本化学会第90春季年会
  • Place of Presentation: 東大阪
  • Year and Date: 2010-03-27
• [Presentation] 量子化学計算による化学構造および反応経路の大規模自動探索 (2010)
  • Author(s): 大野公一、前田理、長田有人
  • Organizer: 日本化学会第90春季年会
  • Place of Presentation: 東大阪
  • Year and Date: 2010-03-27
• [Presentation] 環骨格で構造制御された高周期14族π電子系化合物の創出新学術領域研究「高次π空間の創発と機能開発」 (2010)
  • Author(s): 岩本武明、大西展義、石田真太郎、磯部寛之、前田理、大野公一
  • Organizer: 第3回公開シンポジウム
  • Place of Presentation: 岡崎
  • Year and Date: 2010-03-16
• [Presentation] Large Scale First Principle Exploration of Unknown Chemical Structures and Reaction Pathways (2010)
  • Author(s): K. Ohno, Y. Osada, S. Maeda
  • Organizer: ACCMS-VO General Meeting
  • Place of Presentation: 仙台
  • Year and Date: 2010-01-13
• [Presentation] Automated Exploration of Reaction Channels in Giant Systems by Combined ONIOM and GRRM Methods (2010)
  • Author(s): 前田理、大野公一、諸熊奎治
  • Organizer: ACCMS-VO General Meeting
  • Place of Presentation: Sendai
  • Year and Date: 2010-01-13
• [Presentation] Large Scale First Principle Exploration of Unknown Chemical Structures and Reaction Pathways (2010)
  • Author(s): K.Ohno, Y.Osada, S.Maeda
  • Organizer: ACCMS-VO General Meeting
  • Place of Presentation: Sendai
  • Year and Date: 2010-01-13
• [Presentation] Study of Interaction Potentials by Experiments and Theory : Importance of Anisotropy and Anharmonicity (2009)
  • Author(s): K.Ohno, S.Maeda, N.Kishimoto
  • Organizer: IWES2009
  • Place of Presentation: Matsushima
  • Year and Date: 2009-10-14
• [Presentation] GRRM法とOMOM法を組み合わせた巨大系の反応中心に関するポテンシャル表面の系統探索 (2009)
  • Author(s): 大野公一、前田理、諸熊奎治
  • Organizer: 第3回分子科学討論会
  • Place of Presentation: 名古屋
  • Year and Date: 2009-09-23
• [Presentation] GRRM法による光反応経路の系統探索 (2009)
  • Author(s): 前田理、大野公一、諸熊奎治
  • Organizer: 第3回分子科学討論会
  • Place of Presentation: 名古屋
  • Year and Date: 2009-09-23
• [Presentation] Automatic and systematic search for routes of chemical reactions in large flexible systems (2009)
  • Author(s): 前田理、大野公一、諸熊奎治
  • Organizer: 238^<th> ACS National Meeting
  • Place of Presentation: Washington, DC.
• [Remarks]
  • URL: http://www.toyotariken.jp/researcher/j_ohno.html
• [Remarks]
  • URL: http://grrm.chem.tohoku.ac.jp/SRPS/GRRM.HTM
• [Remarks]
  • URL: http://www.toyotariken.jp/researcher/j_ohno.html
• [Remarks]
  • URL: http://grrm.chem.tohoku.ac.jp/SRPS/GRRM.HTM
• [Remarks]
  • URL: http://www.toyotariken.jp/researcher/j02.html
• [Remarks]
  • URL: http://www.toyotariken.jp/researcher/j02.html