Email this article Hydrogen bonds in ethylene glycol, monoethanolamine, and ethylenediamine complexes with water
- Authors: Krest’yaninov M.A.1, Titova A.G.2, Zaichikov A.M.2
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Affiliations:
- Krestov Institute of Solution Chemistry
- Ivanovo State University of Chemistry and Technology
- Issue: Vol 91, No 2 (2017)
- Pages: 305-309
- Section: Physical Chemistry of Solutions
- URL: https://journals.rcsi.science/0036-0244/article/view/169262
- DOI: https://doi.org/10.1134/S0036024417020200
- ID: 169262
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Abstract
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.
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About the authors
M. A. Krest’yaninov
Krestov Institute of Solution Chemistry
Author for correspondence.
Email: mak1111@bk.ru
Russian Federation, Ivanovo, 153045
A. G. Titova
Ivanovo State University of Chemistry and Technology
Email: mak1111@bk.ru
Russian Federation, Ivanovo, 153000
A. M. Zaichikov
Ivanovo State University of Chemistry and Technology
Email: mak1111@bk.ru
Russian Federation, Ivanovo, 153000
