1 0 0 0 OA 化学シフト予測法を用いる立体配座解析
- 著者
- 深澤 義正 笛吹 修治
- 出版者
- The Society of Synthetic Organic Chemistry, Japan
- 雑誌
- 有機合成化学協会誌 (ISSN:00379980)
- 巻号頁・発行日
- vol.55, no.12, pp.1124-1133, 1997-12-01 (Released:2009-11-16)
- 参考文献数
- 28
- 被引用文献数
- 3 4
Determination of significantly populated conformers in an extremely flexible molecule such as macrocycles is a matter of long standing interest. We have developed a useful and very reliable method for the conformational analysis using a combination of molecular mechanics calculations and chemical shift simulation method. The method utilizes the calculation of the change in chemical shift of a proton produced by nearby substituents. The induced chemical shifts due to anisotropy effect of aromatic ring have been proven to be a useful geometrical probe of structures. Examples of the successful conformational analysis for macrocyclophane and supramolecular complexes of calixarenes with apolar guests including C60 and C70 are presented.