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Fusion and development of multiconfigurational electronic state theory and integral equation theory suitable for quasidegenerate systems in solution

Research Project

Project/Area Number 15K05392
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionKyushu University

Principal Investigator

NAKANO Haruyuki  九州大学, 理学研究院, 教授 (90251363)

Research Collaborator YOSHIDA Norio  
WATANABE Yoshihiro  
Project Period (FY) 2015-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2017: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2016: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2015: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Keywords理論化学 / 擬縮退系 / 多配置電子状態理論 / 液体の積分方程式理論 / 相対論的電子状態理論 / シミュレーション手法
Outline of Final Research Achievements

We developed multiconfigurational methods applicable to complicated electronic structures of large molecules and integral-equation-theory based methods for quasidegenerate system in solution phase, and applied them to chemical phenomena in solutions including biological and metal systems: Coordination structure and excitation spectra of Cu(II)-water complexes in aqueous solution; Solvatochromism and preferential solvation of Brooker's merocyanine in water-methanol mixtures; Complex formation of p-carboxybenzeneboronic acid with a monosaccharide; Ion dependence of carbohydrate binding of CBM36; Size-dependent adsorption sites in a Prussian blue nanoparticle, etc.

Academic Significance and Societal Importance of the Research Achievements

溶液内化学過程を分子論的に取り扱う基本的な手法を与えるとともに,触媒化学,生物化学,生物物理など,工業・医療・創薬等を支える基礎的分野への知見を提供した。

Report

(5 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Research-status Report
  • 2016 Research-status Report
  • 2015 Research-status Report
  • Research Products

    (38 results)

All 2019 2018 2017 2016 2015 Other

All Journal Article (18 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 18 results,  Open Access: 1 results,  Acknowledgement Compliant: 6 results) Presentation (18 results) (of which Int'l Joint Research: 9 results) Book (1 results) Remarks (1 results)

  • [Journal Article] Synthesis of Redox-switchable 5,15-Dialkyl-10,20-diaryl-5,15-diazaporphyrins and Diversification of their N-Alkyl Groups2019

    • Author(s)
      Mutoh Mai、Sudoh Keisuke、Furukawa Ko、Minoura Mao、Nakano Haruyuki、Matano Yoshihiro
    • Journal Title

      Asian Journal of Organic Chemistry

      Volume: 8 Issue: 3 Pages: 352-355

    • DOI

      10.1002/ajoc.201900085

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Three-Dimensional Reference Interaction Site Model Self-Consistent Field Study on the Coordination Structure and Excitation Spectra of Cu(II)-Water Complexes in Aqueous Solution2019

    • Author(s)
      Yang Chen、Watanabe Yoshihiro、Yoshida Norio、Nakano Haruyuki
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 未定 Issue: 15 Pages: 3344-3354

    • DOI

      10.1021/acs.jpca.9b01364

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Direct and Regioselective Amination of β-Unsubstituted 5,15-Diazaporphyrins with Amines: A Convenient Route to Near-Infrared-Responsive Diazaporphyrin Sensitizers2018

    • Author(s)
      Omomo, S.; Sugai, T.; Minoura, M.; Nakano, H.; Matano, Y.
    • Journal Title

      Angewandte Chemie International Edition

      Volume: 57 Issue: 14 Pages: 3797-3800

    • DOI

      10.1002/anie.201800471

    • Related Report
      2018 Annual Research Report 2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Redox Switchable 19π and 18π 5,10,20-Triaryl-5,15-diazaporphyrinoid-Nickel(II) Complexes2018

    • Author(s)
      Keisuke Sudoh, Takuroh Hatakeyama, Ko Furukawa, Haruyuki Nakano, Yoshihiro Matano
    • Journal Title

      Journal of Porphyrins and Phthalocyanines

      Volume: 22 Issue: 07 Pages: 542-551

    • DOI

      10.1142/s1088424618500529

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] β-Functionalization of 5,15-Diazaporphyrins with Phosphorus, Oxygen, and Sulfur-Containing Substituents2018

    • Author(s)
      Sugai Takuma、Minoura Mao、Nakano Haruyuki、Matano Yoshihiro
    • Journal Title

      Bulletin of the Chemical Society of Japan

      Volume: 91 Issue: 8 Pages: 1264-1266

    • DOI

      10.1246/bcsj.20180123

    • NAID

      130007434221

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme2018

    • Author(s)
      Fujiki Ryo、Kasai Yukako、Seno Yuki、Matsui Toru、Shigeta Yasuteru、Yoshida Norio、Nakano Haruyuki
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 20 Issue: 43 Pages: 27272-27279

    • DOI

      10.1039/c8cp04354j

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Synthesis and properties of redox-switchable zinc complexes of 10,15,20-triaryl-15-aza-5-oxaporphyrin2018

    • Author(s)
      Sudoh Keisuke、Furukawa Ko、Nakano Haruyuki、Shimizu Soji、Matano Yoshihiro
    • Journal Title

      Heteroatom Chemistry

      Volume: 29 Issue: 5-6

    • DOI

      10.1002/hc.21456

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Redox Switchable 19π and 18π 5,10,20-Triaryl-5,15-diazaporphyrinoid-Nickel(II) Complexes2018

    • Author(s)
      Keisuke Sudoh, Takuroh Hatakeyama, Ko Furukawa, Haruyuki Nakano, Yoshihiro Matano
    • Journal Title

      J. Porphyr. Phthalocyanines

      Volume: 印刷中

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Nitrogen-Bridged Metallodiazaporphyrin Dimers: Synergistic Effects of Nitrogen Bridges and meso-Nitrogen Atoms on Structure and Properties2017

    • Author(s)
      Masahiro Kawamata, Takuma Sugai, Mao Minoura, Yasuhisa Maruyama, Ko Furukawa, Cole Holstrom, Victor N. Nemykin, Haruyuki Nakano, and Yoshihiro Matano
    • Journal Title

      Chem. Asian J.

      Volume: 12 Issue: 7 Pages: 816-821

    • DOI

      10.1002/asia.201700204

    • Related Report
      2017 Research-status Report 2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Unsymmetrically Substituted D-π-A Type 5,15-Diazaporphyrin Sensitizers: Synthesis and Optical and Photovoltaic Properties2017

    • Author(s)
      Satoshi Omomo, Yukihiro Tsuji, Kenichi Sugiura, Tomohiro Higashino, Haruyuki Nakano, Hiroshi Imahori, and Yoshihiro Matano
    • Journal Title

      ChemPlusChem

      Volume: 印刷中 Issue: 5 Pages: 695-704

    • DOI

      10.1002/cplu.201700051

    • Related Report
      2017 Research-status Report 2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Solvatochromism and Preferential Solvation of Brooker's Merocyanine in Water-Methanol Mixtures2017

    • Author(s)
      Yuichi Tanaka, Yukio Kawashima, Norio Yoshida, Haruyuki Nakano
    • Journal Title

      J. Comput. Chem.

      Volume: 38 Issue: 28 Pages: 2411-2419

    • DOI

      10.1002/jcc.24902

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Syntheses, Properties, and Catalytic Activities of Metal(II) Complexes and Free Bases of Redox-Switchable 20π, 19π, and 18π 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoids2017

    • Author(s)
      Keisuke Sudoh, Takaharu Satoh, Toru Amaya, Ko Furukawa, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano
    • Journal Title

      Chem. Eur. J.

      Volume: 23 Issue: 64 Pages: 16364-16373

    • DOI

      10.1002/chem.201703664

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Theoretical analysis of complex formation of p-carboxybenzeneboronic acid with a monosaccharide2016

    • Author(s)
      Yuki Seno, Norio Yoshida, Haruyuki Nakano
    • Journal Title

      J. Mol. Liq.

      Volume: 印刷中 Pages: 93-98

    • DOI

      10.1016/j.molliq.2015.12.063

    • Related Report
      2016 Research-status Report 2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] The ion-dependence of carbohydrate binding of CBM36: MD and 3D-RISM study2016

    • Author(s)
      Shoichi Tanimoto, Masahiro Higashi, Norio Yoshida, Haruyuki Nakano
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 28 Issue: 34 Pages: 344005-344005

    • DOI

      10.1088/0953-8984/28/34/344005

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Redox-Switchable 20π-, 19π-, and 18π-Electron 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoid Nickel(II) Complexes2016

    • Author(s)
      Takaharu Satoh, Mao Minoura, Haruyuki Nakano, Ko Furukawa, Yoshihiro Matano
    • Journal Title

      Angew. Chem. Int. Ed.

      Volume: 55 Issue: 6 Pages: 2235-2238

    • DOI

      10.1002/anie.201510734

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Comparison of electronic effects of β-aryl substituents on optical and electrochemical properties of 5,15-diazaporphyrin π-systems2015

    • Author(s)
      Satoshi Omomo, Ko Furukawa, Haruyuki Nakano, Yoshihiro Matano
    • Journal Title

      J. Porphyr. Phthalocyanines

      Volume: 19 Issue: 06 Pages: 775-785

    • DOI

      10.1142/s1088424615500509

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Theoretical analysis of co-solvent effect on the proton transfer reaction of glycine in a water-acetonitrile mixture2015

    • Author(s)
      Yukako Kasai, Norio Yoshida, Haruyuki Nakano
    • Journal Title

      J. Chem. Phys.

      Volume: 142 Issue: 20

    • DOI

      10.1063/1.4921432

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Three-Dimensional Reference Interaction Site Model Self-Consistent Field Analysis of Solvent and Substituent Effects on the Absorption Spectra of Brooker's Merocyanine2015

    • Author(s)
      Yuichi Tanaka, Norio Yoshida, Haruyuki Nakano
    • Journal Title

      J. Comput. Chem.

      Volume: 36 Issue: 22 Pages: 1655-1663

    • DOI

      10.1002/jcc.23980

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Presentation] A Three-Dimensional Reference Interaction Site Model Self-Consistent-Field Study on the Coordination Structure and Excitation Spectra of Cu(II)-Water Complexes in Aqueous Solution2018

    • Author(s)
      Chen Yang, Yoshihiro Watanabe, Norio Yoshida, and Haruyuki Nakano
    • Organizer
      ICMARI
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Relativistic two-component theory by quasi-degenerate perturbation theory and its numerical assessment2018

    • Author(s)
      Kodai Kanemaru, Nobuki Inoue, Masahiro Higashi, Yoshihiro Watanabe, Haruyuki Nakano
    • Organizer
      ICMARI
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Development of theoretical pKa prediction method2018

    • Author(s)
      Ryo Fujiki, Yukako Kasai, Yuki Seno, Toru Matsui, Yasuteru Shigeta, Norio Yoshida, Haruyuki Nakano
    • Organizer
      ICMARI
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 3D-RISM法における溶媒分子配向を取り込んだ溶媒和自由エネルギー表式の評価2018

    • Author(s)
      谷本 勝一, 吉田 紀生, 中野 晴之
    • Organizer
      第12回分子科学討論会2018福岡
    • Related Report
      2018 Annual Research Report
  • [Presentation] Development of quantitative pKa prediction method based on quantum chemical method and statistical mechanics theory of liquids2018

    • Author(s)
      藤木涼, 笠井友佳子, 妹尾裕貴, 松井亨, 重田育照, 吉田紀生, 中野晴之
    • Organizer
      凝縮系の理論化学2018
    • Related Report
      2017 Research-status Report
  • [Presentation] 擬縮退摂動論に基づいた論2成分法の評価2018

    • Author(s)
      金丸恒大、井上頌基、渡邊祥弘、東雅大、中野晴之
    • Organizer
      凝縮系の理論化学2018
    • Related Report
      2017 Research-status Report
  • [Presentation] Effect of the distributed partial wave expansion on the solvation free energy in the 3D-RISM theory2018

    • Author(s)
      Shoichi Tanimoto, Norio Yoshida, Haruyuki Nakano
    • Organizer
      255th ACS National Meeting & Exposition
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Development of a theoretical prediction method for pKa2017

    • Author(s)
      Ryo Fujiki, Yukako Kasai, Norio Yoshida, Toru Matsui, Yasuteru Shigeta, Haruyuki Nakano
    • Organizer
      「柔らかな分子系」国際シンポジウム(第5回公開シンポジウム)
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] New solvation free energy expression for the three-dimensional reference interaction site model combined with the distributed partial wave expansion correction2017

    • Author(s)
      Shoichi Tanimoto, Norio YOSHIDA, Haruyuki NAKANO
    • Organizer
      The 5th Symposium; Studying the Function of Soft Molecular Systems by the Concerted Use of Theory and Experiment
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] 擬縮退摂動論に基づく相対論2成分法の定式化2017

    • Author(s)
      金丸恒大、井上頌基、渡邊祥弘、東雅大、中野晴之
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] 部分波展開法と3D-RISM法の結合による新たな溶媒和自由エネルギー計算式の提案2017

    • Author(s)
      谷本 勝一, 吉田 紀生, 中野 晴之
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] 部分波展開法と3D-RISM法の結合による新たな溶媒和自由エネルギー計算式の提案2017

    • Author(s)
      Shoichi Tanimoto, Norio Yoshida, Haruyuki Nakano
    • Organizer
      第55回日本生物物理学会年会
    • Related Report
      2017 Research-status Report
  • [Presentation] Ca2+依存性糖質結合モジュールの分子認識におけるCa2+の役割2016

    • Author(s)
      谷本勝一、東雅大、吉田紀生、中野晴之
    • Organizer
      第6回CSJ化学フェスタ2016
    • Place of Presentation
      東京
    • Year and Date
      2016-11-14
    • Related Report
      2016 Research-status Report
  • [Presentation] MD及び3D-RSIM法によるCBM36の糖鎖結合に対する イオン種依存性の研究2016

    • Author(s)
      谷本勝一、東雅大、吉田紀生、中野晴之
    • Organizer
      第10回分子科学討論会
    • Place of Presentation
      神戸
    • Year and Date
      2016-09-13
    • Related Report
      2016 Research-status Report
  • [Presentation] バイオマス利用に向けた酵素反応解析2015

    • Author(s)
      谷本勝一、東雅大、吉田紀生、中野晴之
    • Organizer
      第6回CMSI研究会
    • Place of Presentation
      東京大学本郷キャンパス、東京
    • Year and Date
      2015-12-08
    • Related Report
      2015 Research-status Report
  • [Presentation] Role of calcium ion in molecular recognition process of calcium-dependent carbohydrate-binding module2015

    • Author(s)
      Shoichi Tanimoto, Masahiro Higashi, Norio Yoshida, Haruyuki Nakano
    • Organizer
      The 4th International Symposium "Dynamical ordering of biomolecular systems for creation of integrated functions
    • Place of Presentation
      西新プラザ、福岡
    • Year and Date
      2015-11-23
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Role of calcium ion in molecular recognition process of calcium-dependent carbohydrate-binding module2015

    • Author(s)
      Norio Yoshida, Shoichi Tanimoto, Masahiro Higashi, Haruyuki Nakano
    • Organizer
      34rd International Conference on Solution Chemistry
    • Place of Presentation
      Bohemia Technical University, Prague, Czech
    • Year and Date
      2015-08-31
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Role of calcium ion in molecular recognition process of calcium-dependent carbohydrate-binding module2015

    • Author(s)
      Shoichi Tanimoto, Masahiro Higashi, Norio Yoshida, Haruyuki Nakano
    • Organizer
      45th IUPAC World Chemistry Congress
    • Place of Presentation
      BEXCO、釜山、大韓民国
    • Year and Date
      2015-08-10
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Book] 基礎化学結合論(基幹教育シリーズ化学)第2版2015

    • Author(s)
      中野 晴之・原田 賢介・大橋 和彦・寺嵜 亨・関谷 博
    • Total Pages
      92
    • Publisher
      学術図書出版社
    • Related Report
      2015 Research-status Report
  • [Remarks] Haruyuki Nakano

    • URL

      http://ccl.scc.kyushu-u.ac.jp/~nakano/index_e.html

    • Related Report
      2018 Annual Research Report 2017 Research-status Report 2016 Research-status Report 2015 Research-status Report

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Published: 2015-04-16   Modified: 2020-03-30  

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