| Project/Area Number |
20550042
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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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 Wakayama University, 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) |
2008 – 2010
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| Project Status |
Completed (Fiscal Year 2010)
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| Budget Amount *help |
¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2010: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2009: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2008: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
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| Keywords | 量子化学計算 / 電荷 / エネルギー差(の逆数) / 軌道の重なり / 有機典型元素 / NMR化学シフト / 結合定数 / 分子軌道 / ^<77>Se NMR化学シフト |
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| Research Abstract |
A new method has been developing to analyze NMR chemical shifts separately by the factors to affect the values : The factors are electron population terms<r_<Se>^<-3>>, reciprocal orbital energy gaps (e_a-e_i)^<-1>, and orbital overlap terms controlled by the angular momentum operators. The <r_<Se>^<-3>> terms are successfully related to nuclear charges. During the course of the investigation, NMR chemical shifts are evaluated separately by the contributions from y_i or the y_i to y_a transitions. Nuclei under considerations are ^<77>Se, ^<31>P ^<19>F ^<17>O ^<13>C, and others. On the other hand, we worry about the relativistic effect when heavier nuclei, such as ^<77>Se and ^<125>Te, are investigated. The effect is also explicitly clarified separately by the scalar and spin-orbit relativistic effect in the framework of ZORA, exemplified by 40 selenium containing species. The method is similarly applied to visualize the origin of the indirect nuclear couplings.
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