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Development of multicomponent quantum mechanics methods and its applications

Research Project

Project/Area Number 16K17851
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Physical chemistry
Research InstitutionGifu University

Principal Investigator

UDAGAWA Taro  岐阜大学, 工学部, 助教 (70509356)

Project Period (FY) 2016-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2017: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2016: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Keywords同位体効果 / 量子多成分系理論 / 水素移動反応 / NEB法 / 量子化学 / 量子揺らぎ / 多成分系分子理論 / 量子多成分系分子理論 / 原子核の量子揺らぎ / 反応経路 / H/D同位体効果 / プロトン移動反応 / 化学物理 / 理論化学 / 計算化学
Outline of Final Research Achievements

Recently, we have developed multicomponent quantum mechanics (MC_QM)-nudged elastic band (NEB) method, which can analyze chemical reactions including nuclear quantum effect of light nuclei, such as proton and deuteron. In our research project, we have improved our MC_QM-NEB method and have developed integrated multicenter (IMiC)-MC_QM method to analyze chemical reactions and H/D isotope effects in large systems. We have analyzed H/D isotope effect on rate constants of proton transfer reaction in 7-hydroxyquinoline, total energies of water clusters, and interaction energies in some clathrate hydrate complexes using our MC_QM-NEB and IMiC-MC_QM methods.

Report

(3 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Research-status Report
  • Research Products

    (20 results)

All 2018 2017 2016 Other

All Journal Article (11 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 11 results,  Open Access: 4 results,  Acknowledgement Compliant: 3 results) Presentation (7 results) (of which Int'l Joint Research: 1 results) Remarks (2 results)

  • [Journal Article] Synthesis of thieno[2,3-b]quinoline and selenopheno[2,3-b]quinoline derivatives via iodocyclization reaction and a DFT mechanistic study2018

    • Author(s)
      Sonawane Amol D.、Garud Dinesh R.、Udagawa Taro、Koketsu Mamoru
    • Journal Title

      Organic & Biomolecular Chemistry

      Volume: 16 Issue: 2 Pages: 245-255

    • DOI

      10.1039/c7ob02523h

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Reaction mechanism of hydrogen-tritium exchange reactions between several organic and HTO molecules: a role of the second HTO2018

    • Author(s)
      Udagawa Taro、Tachikawa Masanori
    • Journal Title

      RSC Advances

      Volume: 8 Issue: 7 Pages: 3878-3888

    • DOI

      10.1039/c7ra13110k

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Systematic Exploitation of Thermotropic Bicontinuous Cubic Phase Families from 1,2-Bis(aryloyl)hydrazine-based Molecules2018

    • Author(s)
      S. Kutsumizu, Y. Yamada, T. Sugimoto, N. Yamada, T. Udagawa, and Y. Miwa
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 20 Issue: 12 Pages: 7953-7961

    • DOI

      10.1039/c7cp08345a

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Selenolactams as Synthetic Intermediates for the Synthesis of Polycyclic Amines via Seleno-Claisen Rearrangements2018

    • Author(s)
      Shibahara Fumitoshi、Suzuki Masafumi、Kubota Saki、Fukunaga Tomoki、Udagawa Taro、Murai Toshiaki
    • Journal Title

      The Journal of Organic Chemistry

      Volume: 83 Issue: 6 Pages: 3078-3089

    • DOI

      10.1021/acs.joc.8b00306

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A 1,2-trans-Selective Glycosyl Donor Bearing Cyclic Protection at the C-2 and C-3 Hydroxy Groups2017

    • Author(s)
      Yagami Nahoko、Tamai Hideki、Udagawa Taro、Ueki Akiharu、Konishi Miku、Imamura Akihiro、Ishida Hideharu、Kiso Makoto、Ando Hiromune
    • Journal Title

      European Journal of Organic Chemistry

      Volume: 2017 Issue: 32 Pages: 4778-4785

    • DOI

      10.1002/ejoc.201700671

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Neutral Molecular Iron(II) Complexes Showing Tunable Bistability at Above, Below, and Just Room Temperature by a Crystal Engineering Approach: Ligand Mobility into a Three-Dimensional Flexible Supramolecular Network2017

    • Author(s)
      Hagiwara Hiroaki、Masuda Takuya、Ohno Takuya、Suzuki Mika、Udagawa Taro、Murai Kei-ichiro
    • Journal Title

      Crystal Growth & Design

      Volume: 17 Issue: 11 Pages: 6006-6019

    • DOI

      10.1021/acs.cgd.7b01141

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A multicomponent QM study of H 2 dissociation on small aluminum cluster2017

    • Author(s)
      Udagawa Taro、Suzuki Kimichi、Tachikawa Masanori
    • Journal Title

      Procedia Computer Science

      Volume: 108 Pages: 2275-2281

    • DOI

      10.1016/j.procs.2017.05.180

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Unusual H/D isotope effect in isomerization and keto-enol tautomerism reactions of pyruvic acid: Nuclear quantum effect restricts some rotational isomerization reactions2017

    • Author(s)
      Taro Udagawa, Keita Sugiura, Kimichi Suzuki, Masanori Tachikawa
    • Journal Title

      RSC Advances

      Volume: 7 Issue: 15 Pages: 9328-9337

    • DOI

      10.1039/c6ra28271g

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] 多成分密度汎関数理論のための電子-核相関汎関数の開発2016

    • Author(s)
      宇田川 太郎、常田 貴夫、立川 仁典
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 15(5) Pages: 143-147

    • NAID

      130006892699

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] The origin of high stereoselectivity in di-tert-butylsilylene-directed2016

    • Author(s)
      A. Imamura, N. Matsuzawa, S. Sakai, T. Udagawa, S. Nakashima, H. Ando, H. Ishida, M. Kiso
    • Journal Title

      J. Org. Chem.

      Volume: 81 Issue: 19 Pages: 9086-9140

    • DOI

      10.1021/acs.joc.6b01685

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Nuclear quantum effect and H/D isotope effect on F + (H2O)n → FH + (H2O)n-1OH (n = 1-3) reactions2016

    • Author(s)
      T. Udagawa and M. Tachikawa,
    • Journal Title

      J. Chem. Phys.

      Volume: 145 Issue: 16 Pages: 164310-164310

    • DOI

      10.1063/1.4966162

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Presentation] A multicomponent QM study of H2 dissociation on small alminum cluster2017

    • Author(s)
      Taro Udagawa, Kimichi Suzuki, Masanori Tachikawa
    • Organizer
      International Conference of Computational Science
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 多成分量子力学法によるCl・ + (H2O)n → HCl + OH・(H2O)n-1 (n=1-3)反応の理論的解析2017

    • Author(s)
      杉浦啓太、立川仁典、宇田川太郎
    • Organizer
      第11回分子化学討論会仙台
    • Related Report
      2017 Annual Research Report
  • [Presentation] 多成分量子力学法によるHOSO・ + NO2 + (H2O)n (n=0-2)水素移動反応の理論的解析2017

    • Author(s)
      杉本英哉、立川仁典、宇田川太郎
    • Organizer
      第11回分子化学討論会仙台
    • Related Report
      2017 Annual Research Report
  • [Presentation] 多成分量子力学NEB法を用いたHTOと有機分子によるH/T交換反応の理論的解析2017

    • Author(s)
      石橋里菜、杉浦啓太、立川仁典、宇田川太郎
    • Organizer
      第48回中部化学関係学協会支部連合秋季大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 2,3-環状保護糖供与体を用いた1,2-trans-選択的グリコシド化の検討と糖脂質合成への応用2017

    • Author(s)
      八神なほ子、玉井秀樹、宇田川太郎、植木章晴、小西美紅、今村彰宏、石田秀治、木曽真、安藤弘宗
    • Organizer
      第48回中部化学関係学協会支部連合秋季大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 原子核の量子効果を考慮した多成分分子軌道-NEB法による水素移動反応の解析2016

    • Author(s)
      宇田川 太郎、立川 仁典
    • Organizer
      第10回分子科学討論会2016神戸
    • Place of Presentation
      神戸ファッションマート(兵庫)
    • Year and Date
      2016-09-13
    • Related Report
      2016 Research-status Report
  • [Presentation] 1,2-ビス(アリーロイル)ヒドラジンによって形成される共連続キュービック液晶の分子設計と構造制御2016

    • Author(s)
      沓水 祥一、山田 祐太朗、川淵 茜、常盤 一成、宇田川 太郎、三輪 洋平
    • Organizer
      第65回高分子学会年次大会
    • Place of Presentation
      神戸国際会議場・展示場(兵庫)
    • Year and Date
      2016-05-25
    • Related Report
      2016 Research-status Report
  • [Remarks] 岐阜大学工学部化学・生命工学科 纐纈・宇田川研究室

    • URL

      https://www1.gifu-u.ac.jp/~kulab/

    • Related Report
      2017 Annual Research Report
  • [Remarks] 岐阜大学工学部 宇田川グループ

    • URL

      http://www1.gifu-u.ac.jp/~uda_lab/index.html

    • Related Report
      2016 Research-status Report

URL: 

Published: 2016-04-21   Modified: 2019-03-29  

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