Theoretical conformational analysis of 1,3-dimethoxypropane and 14-crown-4: Importance of stabilizing intramolecular interactions

被引：10

作者：

Bultinck, P

Van Alsenoy, C

Goeminne, A

机构：

[1] Univ Ghent, Dept Inorgan & Phys Chem, B-9000 Ghent, Belgium

[2] Univ Instelling Antwerp, Dept Chem, B-2610 Antwerp, Belgium

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2001年 / 105卷 / 40期

关键词：

D O I：

10.1021/jp010829f

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Results of the theoretical conformational analysis of 14-crown-4 are presented. Conformational analysis was performed using molecular mechanics (MM3) and using two conformational search techniques. The lowest energy minima obtained are submitted to HF/6-31G** calculations, and further optimized. Results are discussed with emphasis on the importance of intramolecular interactions, and the energetic order of conformations is explained on the basis of findings for 1,2-dimethoxyethane and 1,3-dimethoxypropane.

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页码：9203 / 9210

页数：8

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