Hydrogen bonds in ethylene glycol, monoethanolamine, and ethylenediamine complexes with water

M. A. Krest’yaninov; A. G. Titova; A. M. Zaichikov

doi:10.1134/S0036024417020200

Hydrogen bonds in ethylene glycol, monoethanolamine, and ethylenediamine complexes with water

作者: Krest’yaninov M.A.¹, Titova A.G.², Zaichikov A.M.²
隶属关系:
1. Krestov Institute of Solution Chemistry
2. Ivanovo State University of Chemistry and Technology
期: 卷 91, 编号 2 (2017)
页面: 305-309
栏目: Physical Chemistry of Solutions
URL: https://bakhtiniada.ru/0036-0244/article/view/169262
DOI: https://doi.org/10.1134/S0036024417020200
ID: 169262

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详细

The structures of ethylene glycol, aminoethanol, and ethylenediamine complexes with water and the formation of hydrogen bonds of different types are optimized using the B3LYP hybrid functional and the aug-CC-pVTZ basis. The parameters of the hydrogen bonds, their energies of interaction, and their oscillation frequencies are calculated, and NBO and QTAIM analyses are performed. The order of hydrogen bonds according to strength is obtained: O–HW···N > O–HW···O > O–H···OW.