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
收藏
页码：1812 / 1817
页数：6
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