Quantum-Chemical Study of Compounds Containing Intramolecular O-H•••O=C Bond

被引：1

作者：

Varfolomeeva, V. V. ^{[1
]}

机构：

[1] Korolev Samara State Aerosp Univ, Samara 443086, Russia

来源：

RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2011年 / 81卷 / 09期

关键词：

HYDROGEN-BOND; ACETYLCHLORIDE;

D O I：

10.1134/S1070363211090131

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

New results of the study of stable intermediates containing an intramolecular hydrogen bond O-H center dot center dot center dot O=C in the gas phase and solvents, carbon tetrachloride and dioxane, were analyzed. The structural and energy characteristics of the stable conformers of these compounds were determined by a MR2/6-311++G(d, p) method. The most stable is the hydrogen-bonded conformer of 1-hydroxy-1-chloroethyl acetate molecule. The approaches to accounting for the effects of the O-H center dot center dot center dot O=C intramolecular hydrogen bonding on the molecules reactivity were discussed. DOI: 10.1134/S1070363211090131

引用

页码：1812 / 1817

页数：6

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