Molecular Structure of Tetrahydroxycalix[4]arene [-(C6H3OH)-CH2-]4 in the Gas Phase

被引：0

作者：

V. A. Naumov

G. V. Girichev

M. A. Tafipol'skii

机构：

[1] Russian Academy of Sciences,Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center

[2] Ivanovo State University of Chemical Technology,undefined

[3] University of Bochum,undefined

来源：

Russian Journal of General Chemistry | 2005年 / 75卷

关键词：

Hydrogen; Hydrogen Bond; Molecular Structure; Geometric Parameter; Electron Diffraction;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Gas-phase electron diffraction and HF/6-31G*, HF/6-31G**, and B3LYP/6-31G* ab initio calculations were used to find that in the gas phase at 242°C the calix[4]arene [-(C6H3OH)-CH2-]4 molecule possesses a C4 conformation. Geometric parameters of the molecule were determined, and the energies of C-H⋯O hydrogen bonds (7.3 kcal mol−1) were estimated by the AM1 method.

引用

页码：1949 / 1955

页数：6

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