Conformational Analysis of p-Substituted Calix[6]arenes by Molecular Mechanics and Quantum-Chemical Methods

被引：0
|
作者：
A. N. Novikov
V. A. Bacherikov
A. I. Gren
机构：
[1] I. I. Mechnikov Odessa National University,National Academy of Sciences of Ukraine
[2] A. V. Bogatskii Physicochemical Institute,undefined
来源：
Journal of Structural Chemistry | 2001年 / 42卷
关键词：
Hydrogen; Physical Chemistry; Benzene; Hydrogen Bond; Inorganic Chemistry;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The molecular mechanics (AMBER 3.0) and quantum-chemical (AM1) calculations indicated that in the series of calix[6]arenes substituted on the upper rim, the preferable conformation is a pinched cone stabilized by the nonequivalent hydrogen bonds on the lower rim of the macrocycle molecule. For the basic conformers of the macrocycles under study, the endocyclic dihedral angles between the planes of the benzene rings characterizing the shape of the macrocycles were calculated. The results of AM1 and AMBER 3.0 calculations agree with the results of the conformational analysis of calix[6]arene molecules by experimental and theoretical methods.
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页码：906 / 913
页数：7
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