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Advanced Development of QTAIM Dual Functional Analysis: Applications to Weak Interactions, Containing Those in Unstable Species

Research Project

Project/Area Number 17K05785
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Organic chemistry
Research InstitutionWakayama University

Principal Investigator

NAKANISHI WARO  和歌山大学, 学内共同利用施設等, 名誉教授 (80110807)

Co-Investigator(Kenkyū-buntansha) 林 聡子  和歌山大学, システム工学部, 准教授 (00294306)
Project Period (FY) 2017-04-01 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2019: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2018: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2017: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
KeywordsQTAIM二元関数解析法 / 量子化学計算 / ファンデルワールス相互作用 / 水素結合 / p-π相互作用 / 超原子価結合 / 拡張超原子価結合 / X線結晶構造解析 / 多重水素結合 / 理論有機化学 / 有機典型元素 / 構造有機化学 / QTAIM-DFA / 非結合相互作用
Outline of Final Research Achievements

We developed and established QTAIM Dual Functional Analysis (QTAIM-DFA) to analyze weak to strong interactions in a unified form. QTAIM-DFA was applied to the π----HX/XY interactions and the unstable ones in the transition states, for example. A new method, called CIV, was proposed to generate the perturbed structures for QTAIM-DFA, for the much higher reliability and applicability of QTAIM-DFA. The dynamic nature of the interactions with CIV is described as the "intrinsic dynamic nature of interactions", since the coordinates with CIV are invariant to the choice of the coordinate system. The QTAIM-DFA-CIV method was applied to lots of systems, such as E---E in the naphthalene system, HB of the neutral form, and each HB in multi-HB systems of acetic acid dimer and related species, together with that of the nucleoacid base pairs. The results were introduced on the covers of many journals, such as NJC, IJQ, and CO, together with ChemPubSoc Europe for HB of the neutral form.

Academic Significance and Societal Importance of the Research Achievements

実験化学者が自身の実験結果を直感的に解析・評価できるQTAIM-DFAのPOM、NIVのみならずCIVによる摂動構造作製法の確立により、化学現象全体を有効に解析できる方法に発展・整備することができた。多くの実験化学者にとって、実験結果の理論解析・理解を深める上で大きな手助けとなり、意味深いものと期待される。その結果、化学・薬学・生化学等の様々な分野で大きな成果を揚げると期待される。現時点でも国内外から多く解析や共同研究依頼が寄せられている。

Report

(4 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Research-status Report
  • 2017 Research-status Report
  • Research Products

    (34 results)

All 2020 2019 2018 2017

All Journal Article (13 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 13 results,  Open Access: 9 results) Presentation (21 results) (of which Int'l Joint Research: 9 results)

  • [Journal Article] Dynamic and static nature of activated interactions in transition states as elucidated by quantum theory of atoms-in-molecules dual functional analysis: A case of ligand exchange at the N of sulfonylimino-λ3-bromanes2020

    • Author(s)
      Waro Nakanishi, Satoko Hayashi, Taro Nishide, Shota Otsuki
    • Journal Title

      Int J Quantum Chem.

      Volume: 120 Issue: 4

    • DOI

      10.1002/qua.26073

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Nature of intramolecular O-H---π interactions as elucidated by QTAIM dual functional analysis with QC calculations2019

    • Author(s)
      Satoko Hayashi, Taro Nishide and Waro Nakanishi
    • Journal Title

      RSC Adv.

      Volume: 9 Issue: 27 Pages: 15521-15530

    • DOI

      10.1039/c9ra01788g

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Effects from Basis Sets and Levels of Calculations on the Nature of Interactions Predicted by QTAIM Dual Functional Analysis with QTAIM Functions2019

    • Author(s)
      Satoko Hayashi, Taro Nishide, Kazuki Ueda, Koki Hayama, and Waro Nakanishi
    • Journal Title

      ChemistrySelect

      Volume: 4 Issue: 20 Pages: 6198-6208

    • DOI

      10.1002/slct.201900998

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Nature of the E---E' interactions (E, E' = O, S, Se, and Te) at naphthalene 1,8-positions with fine details of the structures: experimental and theoretical investigations2019

    • Author(s)
      Satoko Hayashi, Manabu Uegaito, Taro Nishide, Eiichiro Tanaka, Waro Nakanishi, Takahiro Sasamori, Norihiro Tokitoh and Mao Minoura
    • Journal Title

      New J. Chem.

      Volume: 43 Issue: 36 Pages: 14224-14237

    • DOI

      10.1039/c9nj02198a

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] The nature of G---E-Y σ(3c-4e) in o-MenGCH2C6H4EY (MenG = Me2N and MeE; E = O, S, Se and Te; Y = F, Cl, Br, EMe and Me) with contributions from CT and compliance constants in noncovalent G---E interactions2019

    • Author(s)
      Satoko Hayashi, Taro Nishide, Waro Nakanishi, Luca Sancineto and Claudio Santi
    • Journal Title

      RSC Adv.

      Volume: 9 Issue: 67 Pages: 39435-39446

    • DOI

      10.1039/c9ra09022c

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Behavior of Multi-HBs in Acetic Acid Dimer and Related Species: QTAIM Dual Functional Analysis Employing Perturbed Structures Generated Using Coordinates from Compliance Force Constants2019

    • Author(s)
      Satoko Hayashi, Taro Nishide, and Waro Nakanishi
    • Journal Title

      Bull. Chem. Soc. JPN

      Volume: 1 Issue: 1 Pages: 87-96

    • DOI

      10.1246/bcsj.20180186

    • NAID

      130007578586

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Behavior of I4 σ(4c-6e) in tellurolane system and related species, elucidated by QTAIM dual functional analysis with QC calculations2018

    • Author(s)
      Satoko Hayashi, Taro Nishide, and Waro Nakanishi
    • Journal Title

      Heteroatom Chemistry

      Volume: 29 Issue: 5-6

    • DOI

      10.1002/hc.21462

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM-DFA Parameters in Stability2018

    • Author(s)
      Taro Nishide, Satoko Hayashi, and Waro Nakanishi
    • Journal Title

      ChemistryOpen

      Volume: 7 Issue: 8 Pages: 565-575

    • DOI

      10.1002/open.201800051

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Perturbed structures generated using coordinates derived from compliance constants in internal vibrations for QTAIM dual functional analysis: Intrinsic dynamic nature of interactions2018

    • Author(s)
      W. Nakanishi and S.Hayashi
    • Journal Title

      Int. J. Quantum Chem.

      Volume: 118 Issue: 11

    • DOI

      10.1002/qua.25590

    • Related Report
      2018 Research-status Report 2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Behaviour of the XH-*-π and YX-*-π interactions (X, Y = F, Cl, Br and I) in the coronene π-system, as elucidated by QTAIM dual functional analysis with QC calculations2018

    • Author(s)
      Satoko Hayashi, Yuji Sugibayashi and Waro Nakanishi
    • Journal Title

      RSC Advances

      Volume: 8 Issue: 29 Pages: 16349-16361

    • DOI

      10.1039/c8ra01862f

    • Related Report
      2018 Research-status Report 2017 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Behavior of the E-E' Bonds (E, E' = S and Se) in Glutathione Disulfide and Derivatives Elucidated by Quantum Chemical Calculations with the Quantum Theory of Atoms-in-Molecules Approach2018

    • Author(s)
      Hayashi Satoko、Tsubomoto Yutaka、Nakanishi Waro
    • Journal Title

      Molecules

      Volume: 23 Issue: 2 Pages: 443-443

    • DOI

      10.3390/molecules23020443

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] High-resolution X-ray diffraction determination of the electron density of 1-(8-PhSC10H6)SS(C10H6SPh-8')-1' with the QTAIM approach: evidence for S4 σ(4c-6e) at the naphthalene peri-positions2018

    • Author(s)
      Tsubomoto Yutaka、Hayashi Satoko、Nakanishi Waro、Mapp Lucy K.、Coles Simon J.
    • Journal Title

      RSC Advances

      Volume: 8 Issue: 18 Pages: 9651-9660

    • DOI

      10.1039/c7ra13636f

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Behavior of interactions between hydrogen chalcogenides and an anthracene π-system elucidated by QTAIM dual functional analysis with QC calculations2017

    • Author(s)
      Hayashi Satoko、Sugibayashi Yuji、Nakanishi Waro
    • Journal Title

      RSC Advances

      Volume: 7 Issue: 51 Pages: 31858-31865

    • DOI

      10.1039/c7ra04224h

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Open Access
  • [Presentation] Nature of E---E' (E, E' = O, S, Se, and Te) at Naphthalene 1,8-Positions: Theoretical and Experimental Investigations2019

    • Author(s)
      Satoko Hayashi, Manabu Uegaito, Taro Nishide, Eiichiro Tanaka, Waro Nakanishi, Takahiro Sasamori, Norihiro Tokitoh, Mao Minoura
    • Organizer
      14th International Conference on the Chemistry of Selenium and Tellurium
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Attempts to Isolate New Optically Active Organoselenium and Organotellurium Derivatives2019

    • Author(s)
      Aleksandra Jasiak, Grazyna Mielniczak, Waro Nakanishi, Satoko Hayashi, and Jozef Drabowicz
    • Organizer
      14th International Conference on the Chemistry of Selenium and Tellurium
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Synthesis and Structure of Tetraaryltellurium(IV)2019

    • Author(s)
      Mao Minoura, Sho Kobayashi, Taro Nishide, Satoko Hayashi, and Waro Nakanishi
    • Organizer
      14th International Conference on the Chemistry of Selenium and Tellurium
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] The Nature of G---E-Y σ(3c-4e) in o-MenGCH2C6H4EY (MenG = Me2N and MeE; E = O, S, Se and Te) with Contributions from CT and Compliance Constants in Noncovalent G---E Interactions2019

    • Author(s)
      Satoko Hayashi, Taro Nishide, Waro Nakanishi, Luca Sancineto, and Claudio Santi
    • Organizer
      The 9th International Meeting on Halogen Chemistry
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] o-MenGCH2C6H4EY (MenG = Me2N and MeE; E = O, S, Se, and Te) におけるG---E-Y σ(3c-4e)の特性2019

    • Author(s)
      林 聡子、西出太郎、中西和郎、Luca Sancineto、Claudio Santi
    • Organizer
      第46回有機典型元素化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 核酸塩基対における各水素結合の静的および動的特性: QTAIM2元関数解析法の適用2019

    • Author(s)
      林 聡子、西出太郎、中西和郎
    • Organizer
      第46回有機典型元素化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 1-(8-MeSC10H6)SS(C10H6SMe-8')-1'の電子密度の高分解能X線回折測定およびQTAIM法による解析2018

    • Author(s)
      林 聡子・杉林 祐至・中西 和郎・Lucy K. Mapp・Simon J. Coles
    • Organizer
      第45回有機典型元素化学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] 近接多重水素結合の解析: CIVによる摂動構造を用いたQTAIM2元関数解析法の適用2018

    • Author(s)
      西出 太郎・林 聡子・中西 和郎
    • Organizer
      第45回有機典型元素化学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] 相互作用特性における基底関数およびレベル依存性: QTAIM2 元関数解析法による評価2018

    • Author(s)
      上田 一貴・端山 浩輝・西出 太郎・林 聡子・中西 和郎
    • Organizer
      第45回有機典型元素化学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] アントラキノンの1,8,9-位における 拡張超原子価結合の評価・分類2018

    • Author(s)
      奥村 彩・林 聡子・中西 和郎
    • Organizer
      2018 ハロゲン利用ミニシンポジウム
    • Related Report
      2018 Research-status Report
  • [Presentation] 1-位にX-Se (X = H, F, Cl, Br)を有する アントラキノン誘導体における超原子価結合の理論的解明2018

    • Author(s)
      久城 敬嗣・林 聡子・中西 和郎
    • Organizer
      2018 ハロゲン利用ミニシンポジウム
    • Related Report
      2018 Research-status Report
  • [Presentation] ナフタレンのペリ位におけるS4 σ(4c-6e): 電子密度の高分解能X線回折測定およびQTAIM法による解析2018

    • Author(s)
      林 聡子・坪本 裕・杉林祐至・中西 和郎・Lucy K. Mapp・Simon J. Coles
    • Organizer
      第29回基礎有機化学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] 有機セレン化合物の微細構造決定因子としてのセレンを含む非結合軌道の役割2018

    • Author(s)
      林 聡子・中西 和郎
    • Organizer
      第4回日本セレン研究会
    • Related Report
      2018 Research-status Report
  • [Presentation] Nature of the AE---BE Interactions in Neutral and Charged Forms of AE(CH2CH2CH2)2BE (AE, BE = S, Se, Te, and O), Elucidated by Improved QTAIM-DFA2017

    • Author(s)
      Nishide Taro, Matsuiwa Kohei, Nishizawa Nozomu, Hayashi Satoko, Nakanishi Waro
    • Organizer
      The 12th International Conference on Heteroatom Chemistry (ICHAC-12)
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Nature of E-E in Neutral and Charged Forms of Cyclo-1,2-EE(CH2)3 (E = S, Se, Te, and O), Elucidated by Improved Method of QTAIM Approach2017

    • Author(s)
      Okumura Aya, Nishide Taro, Hayashi Satoko, Nakanishi Waro
    • Organizer
      The 12th International Conference on Heteroatom Chemistry (ICHAC-12)
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Nature of E2X2 σ(4c-6e) at Naphthalene 1,8-Positions and Models, Elucidated by QTAIM Dual Functional Analysis2017

    • Author(s)
      Satoko Hayashi, Tsubomoto Yutaka, Nakanishi Waro, Sasamori Takahiro, Tokitoh Norihiro,
    • Organizer
      The 12th International Conference on Heteroatom Chemistry (ICHAC-12)
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Dynamic and static behavior of hydrogen bonds of the X-H…π type (X = F, Cl, Br, I, RO, and RR'N; R, R' = H or Me) in the benzene π-system, elucidated by QTAIM dual functional analysis2017

    • Author(s)
      Sugibayashi Yuji、Hayashi Satoko、Nakanishi Waro
    • Organizer
      the 8th International Meeting on Halogen Chemistry (HALCHEM VIII)
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Halogen Bonding in Neutral Polybromine Clusters, Elucidated by QTAIM Dual Function Analysis2017

    • Author(s)
      Tsubomoto Yutaka、Hayashi Satoko、Nakanishi Waro
    • Organizer
      the 8th International Meeting on Halogen Chemistry (HALCHEM VIII)
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] QTAIM2元関数解析法による芳香族π系におけるH…πおよびE…π相互作用の動的および静的挙動の解明2017

    • Author(s)
      杉林 祐至、林 聡子、中西 和郎
    • Organizer
      第44回有機典型元素化学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] ナフタレンの1,8-位における拡張超原子価結合系へのジアセチレン架橋効果2017

    • Author(s)
      永田 健吾 、林 聡子、中西 和郎
    • Organizer
      第44回有機典型元素化学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] QTAIM2元関数解析法による新たな摂動作成法を用いた水素結合の分類・評価2017

    • Author(s)
      西出 太郎、林 聡子、中西 和郎
    • Organizer
      第28回基礎有機化学討論会
    • Related Report
      2017 Research-status Report

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Published: 2017-04-28   Modified: 2021-02-19  

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