| Project/Area Number |
26660093
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Bioorganic chemistry
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| Research Institution | Hirosaki University |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
NEHIRA Tatsuo 広島大学, 大学院総合科学研究科, 准教授 (60321692)
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| Project Period (FY) |
2014-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2015: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2014: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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| Keywords | 天然物構造決定 / スペクトル解析 / 分子起動計算予測 / 天然物 / 分子起動計算 / NMR化学シフト予想 / 密度汎関数分子軌道法 / 化学シフト計算 / 電子円二色性スペクトル計算 |
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| Outline of Final Research Achievements |
Spectral analyses are indispensable in structural determination of natural products. Usually those have required empirical databases. Thus, the reliability decreases in the cases of determinations of structurally unique natural products. On the other hand, remarkable progress of computer technologies enabled us to perform the spectral reproduction based on the non-empirical manner. But this methodology is now insufficient in natural product chemistry due to only a few examples existing. Thus the present study performs the scope and limitation of spectral calculations by investigating the suitable combinations of method of calculations, basis sets, and optimization algorism.
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