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Development and application of computational methods toward controlling the active site of bio-catalysts

Planned Research

Project AreaPrecise Formation of a Catalyst Having a Specified Field for Use in Extremely Difficult Substrate Conversion Reactions
Project/Area Number 15H05805
Research Category

Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionHokkaido University

Principal Investigator

Hasegawa Jun-ya  北海道大学, 触媒科学研究所, 教授 (30322168)

Project Period (FY) 2015-06-29 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥43,160,000 (Direct Cost: ¥33,200,000、Indirect Cost: ¥9,960,000)
Fiscal Year 2019: ¥9,230,000 (Direct Cost: ¥7,100,000、Indirect Cost: ¥2,130,000)
Fiscal Year 2018: ¥9,230,000 (Direct Cost: ¥7,100,000、Indirect Cost: ¥2,130,000)
Fiscal Year 2017: ¥9,230,000 (Direct Cost: ¥7,100,000、Indirect Cost: ¥2,130,000)
Fiscal Year 2016: ¥9,230,000 (Direct Cost: ¥7,100,000、Indirect Cost: ¥2,130,000)
Fiscal Year 2015: ¥6,240,000 (Direct Cost: ¥4,800,000、Indirect Cost: ¥1,440,000)
Keywords生体触媒 / 系間交差 / ポテンシャルエネルギー面 / 触媒設計 / 複雑触媒反応場 / DFT計算 / ポテンシャルエネルギ面 / 反応機構 / 複雑分子系 / 触媒メカニズム / 電子状態 / ポテンシャル面 / 電子構造 / 二酸化炭素固定 / 反応場精密制御 / 理論化学計算
Outline of Final Research Achievements

The purpose of this project is to contribute to the construction of a precisly controlled reaction field through the analysis of catalytic mechanisms in biocatalysts and similar reaction fields. We have developed a method for determining the reaction pathways through inter-system crossings in biocatalytic reactions, applied to the reaction mechanism of molecular adsorption in some metal complexes, and proposed guidelines for the ligand design. We also studied the inter-system crossing mechanisms of the catalytic reactions exhibited by myoglobin and, together with an experimental group, elucidated the origin of the catalytic activity exhibited by reconstituted myoglobin. In addition, we have collaborated on the analysis of reaction mechanisms through the collaborative researches and have clarified the physicochemical characteristics of a number of excellent catalytic systems. As a result, we were able to publish 38 original papers (including 13 in the area).

Academic Significance and Societal Importance of the Research Achievements

精密制御反応場の代表的な例である生体触媒を理解する上で、活性中心を構成する鉄イオンなどの遷移金属元素が示す系間交差を含む反応の機構を明らかにする計算手法を開発する必要があった。この課題を解決し、ミオグロビンを含む幾つかの系に応用して反応機構を明らかにするとともに、配位子設計の指針を明らかにした。また、柔らかい生体分子に特徴的な構造ゆらぎの問題について、系間交差を経由する自由エネルギー面の計算を試み成果を得た。さらに、領域内の実験グループと協力し、二酸化炭素から高分子を合成する触媒反応をはじめとする多くの優れた触媒反応の反応機構を明らかにし、反応場の精密制御に貢献した。

Report

(6 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Annual Research Report
  • 2017 Annual Research Report
  • 2016 Annual Research Report
  • 2015 Annual Research Report
  • Research Products

    (74 results)

All 2020 2019 2018 2017 2016 2015 Other

All Int'l Joint Research (4 results) Journal Article (38 results) (of which Int'l Joint Research: 10 results,  Peer Reviewed: 38 results,  Open Access: 4 results,  Acknowledgement Compliant: 8 results) Presentation (29 results) (of which Int'l Joint Research: 25 results,  Invited: 26 results) Remarks (3 results)

  • [Int'l Joint Research] Skolkobo Institute for Sci. and Tech.(ロシア連邦)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] Massey University(ニュージーランド)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] University of Belgrade(セルビア)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] Boreskov Institute for Catalysis(ロシア連邦)

    • Related Report
      2017 Annual Research Report
  • [Journal Article] A detailed analysis of the spin-crossover reaction of H2S binding to heme and the six-coordinated FeP(Im)-HS porphyrin complex2020

    • Author(s)
      Ostojic B.D.、Schwerdtfeger P.、Nakayama A.、Hasegawa J.、Drorevic D.S.
    • Journal Title

      Journal of Inorganic Biochemistry

      Volume: 206 Pages: 111049-111049

    • DOI

      10.1016/j.jinorgbio.2020.111049

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Spin‐inversion mechanisms in O2 binding to a model heme complex revisited by density function theory calculations2020

    • Author(s)
      Saito Kohei、Watabe Yuya、Fujihara Takashi、Takayanagi Toshiyuki、Hasegawa Jun‐ya
    • Journal Title

      Journal of Computational Chemistry

      Volume: 41 Issue: 11 Pages: 1130-1138

    • DOI

      10.1002/jcc.26159

    • NAID

      120007034051

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Synthesis of silyl formates, formamides, and aldehydes via solvent-free organocatalytic hydrosilylation of CO22020

    • Author(s)
      Murata Takumi、Hiyoshi Mahoko、Ratanasak Manussada、Hasegawa Jun-ya、Ema Tadashi
    • Journal Title

      Chemical Communications

      Volume: - Issue: 43 Pages: 5783-5786

    • DOI

      10.1039/d0cc01371d

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Roles of Salicylate Donors in Enhancement of Productivity and Isotacticity of Ziegler-Natta Catalyzed Propylene Polymerization2020

    • Author(s)
      Ratanasak Manussada、Hasegawa Jun-ya、Parasuk Vudhichai
    • Journal Title

      Polymers

      Volume: 12 Issue: 4 Pages: 883-883

    • DOI

      10.3390/polym12040883

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] l-Cysteine-Modified Acacia Gum as a Multifunctional Binder for Lithium-Sulfur Batteries2019

    • Author(s)
      Qi Qi、Deng Yaqian、Gu Sichen、Gao Min、Hasegawa Jun-ya、Zhou Guangmin、Lv Xiaohui、Lv Wei、Yang Quan-Hong
    • Journal Title

      ACS Applied Materials & Interfaces

      Volume: 11 Issue: 51 Pages: 47956-47962

    • DOI

      10.1021/acsami.9b17458

    • NAID

      120006950866

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Electrostatic Stabilization of Single-Atom Catalysts by Ionic Liquids2019

    • Author(s)
      Ding Shipeng、Guo Yalin、Huelsey Max J.、Zhang Bin、Asakura Hiroyuki、Liu Lingmei、Han Yu、Gao Min、Hasegawa Jun-ya、Qiao Botao、Zhang Tao、Yan Ning
    • Journal Title

      Chem

      Volume: 5 Issue: 12 Pages: 3207-3219

    • DOI

      10.1016/j.chempr.2019.10.007

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Methyl Selective α-Oxygenation of Tertiary N-Methylamines to Formamides by Employing Copper/Moderately Hindered Nitroxyl Radical (DMN-AZADO or 1-Me-AZADO)2019

    • Author(s)
      S. Nakai, T. Yatabe, K. Suzuki, Y. Sasano, Y. Iwabuchi, J. Hasegawa, N. Mizuno, K. Yamaguchi
    • Journal Title

      Angew. Chem. Int. Ed.

      Volume: 58 Issue: 46 Pages: 16651-16659

    • DOI

      10.1002/anie.201909005

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ni-Catalyzed Cycloisomerization between 3-Phenoxy Acrylic Acid Derivatives and Alkynes via Intramolecular Cleavage and Formation of the C-O Bond To Give 2,3-Disubstituted Benzofurans2019

    • Author(s)
      Ohno Shohei、Qiu Jiawei、Miyazaki Ray、Aoyama Hiroshi、Murai Kenichi、Hasegawa Jun-ya、Arisawa Mitsuhiro
    • Journal Title

      Organic Letters

      Volume: 21 Issue: 20 Pages: 8400-8403

    • DOI

      10.1021/acs.orglett.9b03170

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on the C-H Activation of Methane by Liquid Metal Indium: Catalytic Activity of Small Indium Clusters2019

    • Author(s)
      Ohtsuka Yuhki、Nishikawa Yuta、Ogihara Hitoshi、Yamanaka Ichiro、Ratanasak Manussada、Nakayama Akira、Hasegawa Jun-ya
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 123 Issue: 41 Pages: 8907-8912

    • DOI

      10.1021/acs.jpca.9b06374

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Selective Synthesis of Primary Anilines from NH 3 and Cyclohexanones by Utilizing Preferential Adsorption of Styrene on the Pd Nanoparticle Surface2019

    • Author(s)
      Koizumi Yu、Jin Xiongjie、Yatabe Takafumi、Miyazaki Ray、Hasegawa Jun‐ya、Nozaki Kyoko、Mizuno Noritaka、Yamaguchi Kazuya
    • Journal Title

      Angewandte Chemie International Edition

      Volume: 58 Issue: 32 Pages: 10893-10897

    • DOI

      10.1002/anie.201903841

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on the Rhodium-Catalyzed Hydrosilylation of C=C and C=O Double Bonds with Tertiary Silane2019

    • Author(s)
      Zhao Liming、Nakatani Naoki、Sunada Yusuke、Nagashima Hideo、Hasegawa Jun-ya
    • Journal Title

      The Journal of Organic Chemistry

      Volume: 84 Issue: 13 Pages: 8552-8561

    • DOI

      10.1021/acs.joc.9b00959

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Experimental and theoretical study of multinuclear indium-oxo clusters in CHA zeolite for CH4 activation at room temperature2019

    • Author(s)
      Maeno Zen、Yasumura Shunsaku、Liu Chong、Toyao Takashi、Kon Kenichi、Nakayama Akira、Hasegawa Jun-ya、Shimizu Ken-ichi
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 21 Issue: 25 Pages: 13415-13427

    • DOI

      10.1039/c9cp01873e

    • NAID

      120006866524

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Adsorption mediated tandem acid catalyzed cellulose hydrolysis by ortho-substituted benzoic acids2019

    • Author(s)
      De Chavez Danjo P.、Gao Min、Kobayashi Hirokazu、Fukuoka Atsushi、Hasegawa Jun-ya
    • Journal Title

      Molecular Catalysis

      Volume: 475 Pages: 110459-110459

    • DOI

      10.1016/j.mcat.2019.110459

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] SO2-Tolerant Selective Catalytic Reduction of NOx over Meso-TiO2@Fe2O3@Al2O3 Metal-Based Monolith Catalysts2019

    • Author(s)
      Han Lupeng、Gao Min、Hasegawa Jun-ya、Li Shuangxi、Shen Yongjie、Li Hongrui、Shi Liyi、Zhang Dengsong
    • Journal Title

      Environmental Science & Technology

      Volume: 53 Issue: 11 Pages: 6462-6473

    • DOI

      10.1021/acs.est.9b00435

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] DFT Mechanistic Study on the Complete Oxidation of Ethylene by the Silica-Supported Pt Catalyst: C=C Activation via the Ethylene Dioxide Intermediate2019

    • Author(s)
      Miyazaki Ray、Nakatani Naoki、Levchenko Sergey V.、Yokoya Takuro、Nakajima Kiyotaka、Hara Kenji、Fukuoka Atsushi、Hasegawa Jun-ya
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 123 Issue: 20 Pages: 12706-12715

    • DOI

      10.1021/acs.jpcc.9b00158

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Constraint Structure Optimization to a Specific Minimum Using Ionization Energy2019

    • Author(s)
      I. Harada, A. Nakayama, and J. Hasegawa
    • Journal Title

      J. Comput. Chem.

      Volume: 40 Issue: 2 Pages: 507-514

    • DOI

      10.1002/jcc.25738

    • Related Report
      2019 Annual Research Report 2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Selective Catalytic Reduction of NOx with NH3 by Using Novel Catalysts: State of the Art and Future Prospects2019

    • Author(s)
      Han Lupeng、Cai Sixiang、Gao Min、Hasegawa Jun-ya、Wang Penglu、Zhang Jianping、Shi Liyi、Zhang Dengsong
    • Journal Title

      Chemical Reviews

      Volume: 119 Issue: 19 Pages: 10916-10976

    • DOI

      10.1021/acs.chemrev.9b00202

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] A First-Order Interacting Space Approach to Excited-State Molecular Interaction: Solvatochromic Shift of p-Coumaric Acid and Retinal Schiff Base2018

    • Author(s)
      K. Yanai, K. Ishimura, A. Nakayama, J. Hasegawa
    • Journal Title

      J. Chem. Theory Comput.

      Volume: 14 Issue: 7 Pages: 3643-3655

    • DOI

      10.1021/acs.jctc.7b01089

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] CuCl/TMEDA/nor-AZADO-catalyzed aerobic oxidative acylation of amides with alcohols to produce imides2018

    • Author(s)
      Kataoka Kengo、Wachi Keiju、Jin Xiongjie、Suzuki Kosuke、Sasano Yusuke、Iwabuchi Yoshiharu、Hasegawa Jun-ya、Mizuno Noritaka、Yamaguchi Kazuya
    • Journal Title

      Chemical Science

      Volume: 9 Issue: 21 Pages: 4756-4768

    • DOI

      10.1039/c8sc01410h

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Quaternary Alkyl Ammonium Salt-Catalyzed Transformation of Glycidol to Glycidyl Esters by Transesterification of Methyl Esters2018

    • Author(s)
      田中 真司, 中島 拓哉, 前田敏江, Ratanasak Manussada, 長谷川淳也, 今 喜裕, 田村 正則, 佐藤 一彦
    • Journal Title

      ACS Catalysis

      Volume: 8 Issue: 2 Pages: 1097-1103

    • DOI

      10.1021/acscatal.7b03303

    • Related Report
      2018 Annual Research Report 2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Transition States of Spin-State Crossing Reactions from Organometallics to Biomolecular Excited States2018

    • Author(s)
      N. Nakatani, A. Nakayama, and J. Hasegawa
    • Journal Title

      Frontiers of Quantum Chemistry

      Volume: - Pages: 289-314

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Catalytic Cyclopropanation by Myoglobin Reconstituted with Iron Porphycene: Acceleration of Catalysis due to Rapid Formation of the Carbene Species2017

    • Author(s)
      K. Oohora, H. Meichin, L. Zhao, M. W. Wolf, A. Nakayama, J. Hasegawa, N. Lehnert, and T. Hayashi
    • Journal Title

      J. Am. Chem. Soc.

      Volume: 139 Issue: 48 Pages: 17265-17268

    • DOI

      10.1021/jacs.7b10154

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Recyclable and efficient polyurethane-Ir catalysts for direct borylation of aromatic compounds2017

    • Author(s)
      Kimura Akihiro、Hayama Haruka、Hasegawa Jun-ya、Nageh Hassan、Wang Yue、Naga Naofumi、Nishida Mayumi、Nakano Tamaki
    • Journal Title

      Polymer Chemistry

      Volume: 8 Issue: 47 Pages: 7406-7415

    • DOI

      10.1039/c7py01509g

    • NAID

      120006545086

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Formation of a New, Strongly Basic Nitrogen Anion by Metal Oxide Modification2017

    • Author(s)
      M. Tamura, R. Kishi, A. Nakayama, Y. Nakagawa, J. Hasegawa, and K. Tomishige
    • Journal Title

      J. Am. Chem. Soc.

      Volume: 139 Issue: 34 Pages: 11857-11867

    • DOI

      10.1021/jacs.7b05227

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Photo-induced b-Elimination of 9-Fluorenylmethanol Leading to Dibenzofulvene2017

    • Author(s)
      H. Nageh, L. Zhao, A. Nakayama, J. Hasegawa, Y. Wang, and T. Nakano
    • Journal Title

      Chem. Comm.

      Volume: 53 Issue: 60 Pages: 8431-8434

    • DOI

      10.1039/c7cc03297h

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Selected configuration interaction method using sampled first-order corrections to wave functions2017

    • Author(s)
      Ohtsuka Yuhki、Hasegawa Jun-ya
    • Journal Title

      The Journal of Chemical Physics

      Volume: 147 Issue: 3 Pages: 034102-034102

    • DOI

      10.1063/1.4993214

    • NAID

      120006488396

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Selective Dehydration of Mannitol to Isomannide over Hβ Zeolite2017

    • Author(s)
      Yokoyama Haruka、Kobayashi Hirokazu、Hasegawa Jun-ya、Fukuoka Atsushi
    • Journal Title

      ACS Catalysis

      Volume: 7 Issue: 7 Pages: 4828-4834

    • DOI

      10.1021/acscatal.7b01295

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hidden radical reactivity of the [FeO] 2+ group in the H-abstraction from methane: DFT and CASPT2 supported mechanism by the example of model iron (hydro)oxide species2017

    • Author(s)
      Kovalskii V.、Shubin A.、Chen Y.、Ovchinnikov D.、Ruzankin S.Ph.、Hasegawa J.、Zilberberg I.、Parmon V.N.
    • Journal Title

      Chemical Physics Letters

      Volume: 679 Pages: 193-199

    • DOI

      10.1016/j.cplett.2017.05.002

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] A coordination strategy to realize a sextuply-bonded complex2017

    • Author(s)
      Chen Yue、Hasegawa Jun-ya、Yamaguchi Kazuya、Sakaki Shigeyoshi
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 19 Issue: 23 Pages: 14947-14954

    • DOI

      10.1039/c7cp00871f

    • NAID

      120006456411

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Electronic Polarization Effect of the Water Environment in Charge-Separated Donor-Acceptor Systems: An Effective Fragment Potential Model Study2016

    • Author(s)
      K. Yanai, K. Ishimura, A. Nakayama, M. W. Schmidt, M. S. Gordon, and J. Hasegawa
    • Journal Title

      J. Phys. Chem. A

      Volume: 120 Issue: 51 Pages: 10273-10280

    • DOI

      10.1021/acs.jpca.6b10552

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Gold nanoparticles on OMS-2 for heterogeneously catalyzed aerobic oxidative α,β-dehydrogenation of β-heteroatom-substituted ketones2016

    • Author(s)
      Yoshii, D.; Jin, X.; Yatabe, T.; Hasegawa, J.; Yamaguchi, K.; Mizuno, N.
    • Journal Title

      Chem. Commun.

      Volume: 52 Issue: 99 Pages: 14314-14317

    • DOI

      10.1039/c6cc07846j

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Spin-Blocking Effect in CO and H2 Binding Reactions to Molybdenocene and Tungstenocene: A Theoretical Study on the Reaction Mechanism via the Minimum Energy Intersystem Crossing Point2016

    • Author(s)
      K. Watanabe, N. Nakatani, A. Nakayama, M. Higashi, and J. Hasegawa
    • Journal Title

      Inorg. Chem.

      Volume: 55 Issue: 16 Pages: 8082-8090

    • DOI

      10.1021/acs.inorgchem.6b01187

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] A DFT and multi-configurational perturbation theory study on O2 binding to a model heme compound via the spin-change barrier2016

    • Author(s)
      Y. Kitagawa, Y. Chen, N. Nakatani, A. Nakayama, and J. Hasegawa
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 18 Issue: 27 Pages: 18137-18144

    • DOI

      10.1039/c6cp02329k

    • NAID

      120006324911

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Highly Active and Robust Metalloporphyrin Catalysts for the Synthesis of Cyclic Carbonates from a Broad Range of Epoxides and Carbon Dioxide2016

    • Author(s)
      C. Maeda, J. Shimonishi, R. Miyazaki, J. Hasegawa, and T. Ema
    • Journal Title

      Chem. Eur. J.

      Volume: 22 Issue: 19 Pages: 6556-6563

    • DOI

      10.1002/chem.201600164

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Theoretical Study on Highly Active Bifunctional Metalloporphyrin Catalysts for the Coupling Reaction of Epoxides with Carbon Dioxide2016

    • Author(s)
      J. Hasegawa, R. Miyazaki, C. Maeda, and T. Ema
    • Journal Title

      Chem. Rec.

      Volume: 16 Issue: 5 Pages: 2260-2267

    • DOI

      10.1002/tcr.201600053

    • NAID

      120006347200

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Highly Active and Robust Metalloporphyrin Catalysts for the Synthesis of Cyclic Carbonates from a Broad Range of Epoxides and Carbon Dioxide2016

    • Author(s)
      Maeda Chihiro, Shimonishi Junta, Miyazaki Ray, Hasegawa Jun-ya, Ema Tadashi
    • Journal Title

      Chemistry, Eur. J.

      Volume: 印刷中

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Facile Synthesis of 1,4-Bis(diaryl)-1,3-butadiynes Bearing Two Amino Moieties by Electrochemical Reaction Site Switching, and Their Solvatochromic Fluorescence2016

    • Author(s)
      N. Kamimoto, N. Nakamura, A. Tsutsumi, H. Mandai,K. Mistudo, A. Wakamiya, Y. Murata, J. Hasegawa, and S. Suga
    • Journal Title

      Asian J. Org. Chem.

      Volume: 5 Issue: 3 Pages: 373-379

    • DOI

      10.1002/ajoc.201500502

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Platinum-catalyzed reduction of amides with hydrosilanes bearing dual Si-H groups: a theoretical study of the reaction mechanism2015

    • Author(s)
      Naoki Nakatani, Jun-ya Hasegawa, Yusuke Sunada, Hideo Nagashima
    • Journal Title

      Dalton Trans.

      Volume: 44 Issue: 44 Pages: 19344-19356

    • DOI

      10.1039/c5dt02767e

    • NAID

      120005868256

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Presentation] Methane to Ethane Conversion by Liquid Metal Indium: A DFT Mechanistic Study2020

    • Author(s)
      Y. Ohtsuka, A. Nakayama, Y. Nishikawa, H. Ogihara, I. Yamanaka and J. Hasegawa
    • Organizer
      IV International Conference on Catalysis and Chemical Engineering (CCE-2020)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] DFT Mechanistic Investigation for the Copolymerization of CO2 and Cyclohexene Oxide Catalyzed by Novel Bifunctional Al(III) Porphyrin Catalyst2019

    • Author(s)
      J. Hasegawa
    • Organizer
      5th Japan-Thai workshop on Theoretical and Computational Chemistry 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] A DFT Mechanistic Study of Dehydrogenative Methane Coupling by Liquid Metal Indium2019

    • Author(s)
      J. Hasegawa
    • Organizer
      7th international symposium of Institute for Catalysis
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Methane to Ethane Conversion by Liquid Metal Indium: A DFT Mechanistic Study2019

    • Author(s)
      J. Hasegawa
    • Organizer
      The 23rd International Annual Symposium on Computational Science and Engineering (ANSCSE23)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] メタン脱水素カップリングにおける液体インジウムの触媒機構に関する理論的研究2019

    • Author(s)
      長谷川淳也
    • Organizer
      第124回触媒討論会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 二酸化炭素の有効利用に向けた理論と実験のインタープレイ2019

    • Author(s)
      長谷川淳也
    • Organizer
      文部科学省 ポスト「京」重点課題5 サブ課題C 連携推進ワークショップ
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 開殻電子系が関与する反応の理論化学:系間交差のポテンシャル面2019

    • Author(s)
      長谷川淳也
    • Organizer
      日本化学会第99春季年会 中長期企画講演「開殻性分子種:ファジーボンドが拓く新たな化学」
    • Related Report
      2019 Annual Research Report 2018 Annual Research Report
    • Invited
  • [Presentation] Exploring the Enantioselective Mechanism of Pd Catalyst with Polyquinoxaline Ligand for Asymmetric Hydrosilylation of Styrene2018

    • Author(s)
      M. Ratanasak, T. Yamamoto, M. Suginome, and J. Hasegawa
    • Organizer
      2018 National Symposium for Molecular Chirality
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Computational Chemistry with Constraint Force2018

    • Author(s)
      J. Hasegawa
    • Organizer
      A Satellite Symposium to celebrate Prof. Kenichi Fukui’s 100th birthday
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Methane to Ethane Conversion by Liquid Metal Indium: A DFT Mechanistic Study2018

    • Author(s)
      Y. Ohtsuka, Y. Nishikawa, H. Ogihara, I. Yamanaka, and J. Hasegawa
    • Organizer
      2018 International Symposium on Advancement and Prospect of Catalysis Science & Technology
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Study on Reaction Mechanisms Involving Intersystem Crossing” Pure and Applied Chemistry International Conference 2018 (PACCON 2018)2018

    • Author(s)
      J. Hasegawa
    • Organizer
      Pure and Applied Chemistry International Conference 2018 (PACCON 2018)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Study on Reaction Mechanisms Involving Intersystem Crossing2018

    • Author(s)
      J. Hasegawa
    • Organizer
      Pure and Applied Chemistry International Conference 2018
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Exploring the Enantioselective Mechanism of Chiral Materials Based Poly(quinoxaline-2,3-diyl)s for Asymmetric Hydrosilylation of Styrene2018

    • Author(s)
      M. Ratanasak, M. Suginome, and J. Hasegawa
    • Organizer
      The 9th Conference of the Asian Consortium on Computational Materials Science
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Study on Rh-Catalyzed Hydrosilylation of C=C and C=O Double Bonds2018

    • Author(s)
      L. Zhao, N. Nakatani, Y. Sunada, H. Nagashima, J. Hasegawa
    • Organizer
      IRCCS-JST CREST Joint Symposium, Kyushu University
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Constraint Structure Optimization for Minimum Energy Intersystem Crossing Point2017

    • Author(s)
      J. Hasegawa
    • Organizer
      The 8-th Asia Pacific Association of Theoretical and Computational Chemists
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Constraint Structure Optimization for Minimum Energy Intersystem Crossing Point2017

    • Author(s)
      J. Hasegawa
    • Organizer
      The XXII-th Quantum Systems in Chemistry, Physics, and Biology
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Constraint Structure Optimization for Minimum Energy Intersystem Crossing Point2017

    • Author(s)
      J. Hasegawa
    • Organizer
      Theoretical Design of Materials with Innovative Functions Based on Element Strategy and Relativistic Electronic Theory
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Study of Frustrated Lewis Pair for Activation of Stable Chemical Bonds2017

    • Author(s)
      J. Hasegawa, M. Ohbo, Y. Hoshimoto, and S. Ogoshi
    • Organizer
      The 21th International Annual Symposium on Computational Science and Engineering (ANSCSE 21)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Excited-State Molecular Interactions: a First-Order Interacting Space Approach2017

    • Author(s)
      J. Hasegawa
    • Organizer
      3rd Japan-Thai workshop on Theoretical and Computational Chemistry 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Constraint Structure Optimization for a Particular Energy Minimum2017

    • Author(s)
      J. Hasegawa
    • Organizer
      2017 Summer Symposium of KCS-Physical Chemistry Division and 2017 Korea-Japan Molecular Science Symposium
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Excited-State Molecular Interactions: a First-Order Interacting Space Approach2017

    • Author(s)
      J. Hasegawa, K. Yanai, K. Ishimura
    • Organizer
      International Symposium on Pure & Applied Chemistry (ISPAC) 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Study on Rhodium-Catalyzed Hydrosilylation of C=C and C=O Double Bonds2017

    • Author(s)
      L. Zhao, N. Nakatani, Y. Sunada, H. Nagashima, J. Hasegawa
    • Organizer
      Theoretical Design of Materials with Innovative Functions Based on Element Strategy and Relativistic Electronic Theory
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Mechanism of ethylene oxidation by Pt catalyst supported on mesoporous silica: a theoretical study2017

    • Author(s)
      Ray Miyazaki, Naoki Nakatani, Takuro Yokoya, Kiyotaka Nakajima, Atsushi Fukuoka, Jun-ya Hasegawa
    • Organizer
      第7回量子化学スクール~基礎理論と高精度理論の発展~
    • Related Report
      2017 Annual Research Report
  • [Presentation] Exploring the Enantioselective Mechanism of Chiral Materials Based Poly(quinoxaline-2,3-diyl)s for Asymmetric Hydrosilylation of Styrene2017

    • Author(s)
      M. Ratanasak, M. Suginome, and J. Hasegawa
    • Organizer
      The 21th International Annual Symposium on Computational Science and Engineering
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Transition states of spin-crossing reactions2016

    • Author(s)
      J. Hasegawa
    • Organizer
      EMN Meeting on Computation and Theory
    • Place of Presentation
      Las Vegas (USA)
    • Year and Date
      2016-10-10
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Transition states of spin-crossing reactions2016

    • Author(s)
      J. Hasegawa
    • Organizer
      International Symposium on Pure & Applied Chemistry (ISPAC) 2016 “Recent Advances in Pure & Applied Chemistry”,
    • Place of Presentation
      Borneo Convention Centre, Kuching (Malaysia)
    • Year and Date
      2016-08-15
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Constraint Structure Optimization on Potential Energy Surface2016

    • Author(s)
      J. Hasegawa
    • Organizer
      Thai-Japan Symposium in Chemistry
    • Place of Presentation
      Chiang Mai (Thailand)
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] CO2 fixation mechanism of bifunctional porphyrin catalyst: a theoretical study2015

    • Author(s)
      J. Hasegawa
    • Organizer
      Pacifichem2015
    • Place of Presentation
      Honolulu, Hawaii (USA)
    • Year and Date
      2015-12-15
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Study of CO2 Fixation by a Bifunctional Porphyrin Catalyst2015

    • Author(s)
      J. Hasegawa
    • Organizer
      ICIQ-FIFC Spain-Japan Joint Symposium on Theoretical and Computational Chemistry of Comple Systems
    • Place of Presentation
      Taragona, Spain
    • Year and Date
      2015-11-25
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Remarks] 触媒科学研究所触媒理論研究部門HP

    • URL

      http://theory.cat.hokudai.ac.jp/

    • Related Report
      2019 Annual Research Report 2018 Annual Research Report
  • [Remarks] Catalysis Theory Research Division

    • URL

      http://theory.cat.hokudai.ac.jp/

    • Related Report
      2017 Annual Research Report
  • [Remarks] 触媒理論研究部門ホームページ

    • URL

      http://theory.cat.hokudai.ac.jp/

    • Related Report
      2016 Annual Research Report

URL: 

Published: 2015-07-02   Modified: 2022-11-04  

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