Proposal of New Method to Analyze NMR Parameters Separated by Factors to Control the Values, with Its Applications
| Project/Area Number |
24550051
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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 |
HAYASHI Satoko 和歌山大学, システム工学部, 准教授 (00294306)
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| Co-Investigator(Kenkyū-buntansha) |
NAKANISHI Waro 和歌山大学, システム工学部, 教授 (80110807)
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| Project Period (FY) |
2012-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2014: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2013: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2012: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
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| Keywords | 量子化学計算 / NMR / 化学シフト / 結合定数 / 分子軌道 / 相対論効果 / カルコゲン / NMR化学シフト / 77Se NMR / 125Te NMR / 分子軌道法 |
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| Outline of Final Research Achievements |
Much attention has been paid to propose a new method to analyze NMR parameters separately by factors to control the values. As a first step to achieve the purpose, NMR parameters are analyzed based on the contributions from occupied MOs (ψi) and transitions form ψi to vacant MOs (ψa), together with ψi to ψj, other occupied MOs. The nuclear spin-spin coupling constants were analyzed similarly. The treatment is applied to the 77Se NMR chemical shifts of methyl benzoate derivatives of S and Se. The paper reporting the results of the analysis was chosen as a selected paper of Bull. Chem. Soc. Jpn. The relativistic effect is also investigated, which are evaluated separately by the scalar terms and spin-orbit terms, since the spin-orbit terms should be considered separately from the factors. These results established firm basis to analyze NMR parameters separately by the factors. Further establishment of the method and applications to explain the observed results are in progress.
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Report
(4 results)
Research Products
(26 results)
