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

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.