Conformational analysis by chemical shift simulation

被引：1
|
作者：
Fukazawa, Y [1 ]
Usui, S [1 ]
机构：
[1] Hiroshima Univ, Fac Sci, Dept Chem, Higashihiroshima 724, Japan
来源：
JOURNAL OF SYNTHETIC ORGANIC CHEMISTRY JAPAN | 1997年 / 55卷 / 12期
关键词：
conformational analysis; molecular dynamics simulation; chemical shift simulation; macrocyclophane; fullerenes;
D O I：
10.5059/yukigoseikyokaishi.55.1124
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
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-60 and C-70 are presented.
引用
收藏
页码：1124 / 1133
页数：10
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