2015 Fiscal Year Final Research Report
Investigation of practical calculation protocols in the reproduction of spectra of natural products.
| Project/Area Number |
26660093
|
|---|
| Research Category |
Grant-in-Aid for Challenging Exploratory Research
|
| Allocation Type | Multi-year Fund |
|---|
| Research Field |
Bioorganic chemistry
|
|---|
| Research Institution | Hirosaki University |
|---|
Principal Investigator |
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
NEHIRA Tatsuo 広島大学, 大学院総合科学研究科, 准教授 (60321692)
|
|---|
| Project Period (FY) |
2014-04-01 – 2016-03-31
|
| Keywords | 天然物構造決定 / スペクトル解析 / 分子起動計算予測 |
|---|
| 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.
|
| Free Research Field |
天然物化学
|
