Establishment and Applications of AIM Dual Functional Analysis for Evaluation and Classification of Interactions Toward Development of Novel Properties
| Project/Area Number |
23350019
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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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, システム工学部, 教授 (80110807)
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| Co-Investigator(Kenkyū-buntansha) |
HAYASHI Satoko 和歌山大学, システム工学部, 准教授 (00294306)
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| Project Period (FY) |
2011-04-01 – 2014-03-31
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| Project Status |
Completed (Fiscal Year 2013)
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| Budget Amount *help |
¥20,540,000 (Direct Cost: ¥15,800,000、Indirect Cost: ¥4,740,000)
Fiscal Year 2013: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2012: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2011: ¥11,830,000 (Direct Cost: ¥9,100,000、Indirect Cost: ¥2,730,000)
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| Keywords | 理論有機化学 / 有機典型元素 / 構造有機化学 / AIM解析 / 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 / 超原子価結合 / ＡＩＭ解析 / 拡張超原子価結合 |
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| Research Abstract |
We proposed AIM dual functional analysis to analyze, evaluate, and classify weak to strong interactions, systematically. The concept of dynamic nature of interactions is derived from data of perturbed structures around the fully optimized ones, which are employed in addition to those of the fully optimized structures, in our treatment. How can the perturbed structures, necessary for the analysis, be generated? Two methods were established. One employs the partial optimizations with interaction distances in question being fixed suitably (POM) and the other does the normal coordinates of internal vibrations (NIV). It was confirmed that both methods predict the dynamic nature for weak to strong interactions, very similar with each other. The method was applied to wide variety interactions and gave very good results. The application to hydrogen bonds from pure-closed shell to shard-shell regions is a typical example.
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Report
(4 results)
Research Products
(77 results)
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[Journal Article] Structures and Ab Initio Studies of Selenium and Tellurium Bis(carbodithioates and carbothioates) Dalton Transactions2011
Author(s)
S. Kato, K. Tani, M. Ishida, J. Nonogaki, M. Ebihara, S. Hayashi, W. Nakanishi, O. Niyomura, F. Ando, and J. Koketsu, Synthesis, Synthesis
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Journal Title
Dalton Transactions
Volume: 40
Pages: 8156-8169
Related Report
Peer Reviewed
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[Journal Article] Synthesis, Structures and Ab Initio Studies of Selenium and Tellurium Bis (carbodithioates and carbothioates)2011
Author(s)
S.Kato, K.Tani, M.Ishida, J.Nonogaki, M.Ebihara, S.Hayashi, W.Nakanishi, O.Niyomura, F.Ando, J.Koketsu
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Journal Title
Dalton Transactions
Volume: 40
Issue: 32
Pages: 8156-8169
DOI
Related Report
Peer Reviewed
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