Comparative quantum chemical study of cyclic ether-water complexes

被引：0
作者：
M. N. Rodnikova
N. N. Breslavskaya
I. A. Solonina
S. P. Dolin
T. M. Val’kovskaya
机构：
[1] Russian Academy of Sciences,Kurnakov Institute of General and Inorganic Chemistry
来源：
Russian Journal of Inorganic Chemistry | 2013年 / 58卷
关键词：
Density Functional Theory Method; Aqua Complex; Dime Complex; Water Complex; Cyclic Ether;
D O I：
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中图分类号：
学科分类号：
摘要：
The interaction of the cyclic ethers tetrahydrofuran (THF) and 1,4-dioxane (DO) with water molecules in 1: 1 and 1: 2 ratios and with water dimers has been investigated by the density functional theory method in the B3LYP/6–31+G** approximation. The most stable structures and geometric and energetic characteristics of the resulting complexes have been determined, and the atomic charges have been calculated. The inferences from this study have been corroborated by comparing the properties of aqueous solutions of THF and DO.
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页码：180 / 182
页数：2
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