Advanced Development of AIM Dual Functional Analysis: Applications to Weak Interactions in Crystals and Unstable Materials
| Project/Area Number |
26410050
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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) |
2014-04-01 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| Budget Amount *help |
¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2016: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2015: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2014: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
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| Keywords | QTAIM二元関数解析法 / 水素結合 / ファン・デル・ワールス相互作用 / X線結晶構造解析 / 拡張超原子価結合 / 量子化学計算 / 理論有機化学 / 有機典型元素 / 構造有機化学 / AIM二元関数解析法 / ＡＩＭ解析 |
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| Outline of Final Research Achievements |
We have proposed and established AIM Dual Functional Analysis (AIM-DFA) to analyze, classify, characterize, and understand weak to strong interactions in a unified form, employing a series of standard interactions. AIM-DFA is applied mainly to the closed shell interactions. The applications contribute to the next advancement of chemical sciences, containing the pioneering the new materials and give a hint for the further development of AIM-DFA. Such investigations, containing the XH---π, EH2---π, and YX---π interactions, together with the E4 σ(4c-6e) and E2X2 σ(4c-6e) interactions, were highly regarded, where X and Y are halogen atoms and E of chalcogen atoms. Among them, the investigations on EH2---π(C6H6) was selected as a inside cover of PCCP. Notably, AIM-DFA is further established as a useful method to analyze the interactions in the unstable molecules, after proposal of the method to generate the perturbed structures suitable for it, although some are in progress.
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Report
(4 results)
Research Products
(40 results)
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[Journal Article] Dynamic and Static Behavior of E-E' Bonds in Neutral and Charged Forms of HEE'H, MeEE'Me, and Cyclo-1,2-EE'(CH2)3 (E, E' = O, S, Se, and Te) Elucidated by AIM Dual Functional Analysis2014
Author(s)
Satoko Hayashi, Kohei Matsuiwa, Hiroaki Miza, and Waro Nakanishi
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Journal Title
Heteroatom Chemistry
Volume: 25
Issue: 5
Pages: 449-472
DOI
Related Report
Peer Reviewed / Acknowledgement Compliant
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