化学シフト予測法を用いる立体配座解析
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概要
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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 C<SUB>60</SUB> and C<SUB>70</SUB> are presented.
- 社団法人 有機合成化学協会の論文
- 1997-12-01
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- 化学シフト予測法を用いる立体配座解析