| 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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| 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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