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

页码：1124 / 1133

页数：10

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