Monoethanolamine: Cluster Structure Motives

Abstract

Structures and energy characteristics of clusters composed of monoethanolamine molecules are analyzed using the results of quantum chemical calculations carried out at the density functional level (DFT-B3LYP/6-31G(d,p)) and in the second order of the Møller—Plesset perturbation theory (MP2/6-31G(d, p)). Similar structural motives of hydrogen-bond networks are found in clusters that correspond to the gas-phase aggregation of initially independent molecules and the detachment of thermally distorted crystal lattice fragments. The energies of different hydrogen bonds are compared, and structural motives atypical of crystalline monoethanolamine are found. The studied clusters are shown to be prototypes of the inherent structural fragments of liquid monoethanolamine.