Hydrogen bonds in ethylene glycol, monoethanolamine, and ethylenediamine complexes with water
- Авторы: Krest’yaninov M.1, Titova A.2, Zaichikov A.2
-
Учреждения:
- Krestov Institute of Solution Chemistry
- Ivanovo State University of Chemistry and Technology
- Выпуск: Том 91, № 2 (2017)
- Страницы: 305-309
- Раздел: Physical Chemistry of Solutions
- URL: https://journals.rcsi.science/0036-0244/article/view/169262
- DOI: https://doi.org/10.1134/S0036024417020200
- ID: 169262
Цитировать
Аннотация
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.
Ключевые слова
Об авторах
M. Krest’yaninov
Krestov Institute of Solution Chemistry
Автор, ответственный за переписку.
Email: mak1111@bk.ru
Россия, Ivanovo, 153045
A. Titova
Ivanovo State University of Chemistry and Technology
Email: mak1111@bk.ru
Россия, Ivanovo, 153000
A. Zaichikov
Ivanovo State University of Chemistry and Technology
Email: mak1111@bk.ru
Россия, Ivanovo, 153000