Intra- and intermolecular hydrogen bonds in ethylene glycol, monoethanolamine, and ethylenediamine

被引：0
|
作者：
M. A. Krest’yaninov
A. G. Titova
A. M. Zaichikov
机构：
[1] Russian Academy of Sciences,Krestov Institute of Solution Chemistry
[2] Ivanovo State University of Chemistry and Technology,undefined
来源：
Russian Journal of Physical Chemistry A | 2014年 / 88卷
关键词：
ethylene glycol; aminoethanol; ethylenediamine; intro and intermolecular hydrogen bonds; quantum-chemical methods of calculation;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The structures of ethylene glycol, aminoethanol, ethylenediamine, and their dimers with the formation of hydrogen bonds of different types are optimized by density functional theory (DFT) using hybrid functional B3LYP in the basis of 6-31++G(d,p), 6-311++G(2d,2p) and aug-CC-pVTZ. Energies of interactions, hydrogen bond parameters, and oscillation frequency are calculated, and NBO analysis is performed. The types of hydrogen bonds formed in dimers of 1,2-disubstituted ethanes X-CH2-CH2-Y (X, Y = OH, NH2) are established.
引用
收藏
页码：2114 / 2120
页数：6
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