Advanced Development of QTAIM Dual Functional Analysis: Applications to Weak Interactions, Containing Those in Unstable Species
| Project/Area Number |
17K05785
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Organic chemistry
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| Research Institution | Wakayama University |
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Principal Investigator |
NAKANISHI WARO 和歌山大学, 学内共同利用施設等, 名誉教授 (80110807)
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| Co-Investigator(Kenkyū-buntansha) |
林 聡子 和歌山大学, システム工学部, 准教授 (00294306)
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| Project Period (FY) |
2017-04-01 – 2020-03-31
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| Project Status |
Completed (Fiscal Year 2019)
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| 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)
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| Keywords | QTAIM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 |
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| 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.
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| 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。
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Report
(4 results)
Research Products
(34 results)
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[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
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Journal Title
New J. Chem.
Volume: 43
Issue: 36
Pages: 14224-14237
DOI
Related Report
Peer Reviewed
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[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
Int'l Joint Research
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