title: Microsolvation of aminoethanol: a study using DFT combined with QTAIM.
abstract: The microsolvation of aminoethanol (AE) with one, two, three or four water molecules was investigated using a density functional theory (DFT) approach. Quantum theory of atoms in molecules (QTAIM) analyses were employed to elucidate the hydrogen-bonding characteristics of AE-(H(2)O)(                            n                         ) (n = 1-4) complexes. The results showed that AE tends to break its intramolecular OH(AE)···N(AE) hydrogen bond (H-bond) upon microsolvation and form intermolecular H-bonds with water molecules, while complexes that retain the intramolecular OH(AE)···N(AE) H-bond show reduced stabilities. The intermolecular H-bond that forms between the nitrogen atom of AE and the hydroxyl of a water molecule is the strongest one for the most stable AE-(H(2)O)(                            n                         ) (n = 1-4) complexes, and as n increases from 1 to 4 they grow stronger. The partial covalent character of this H-bond was confirmed by QTAIM analyses. Many-body interaction analysis showed that the relaxation energies and two- and three-body energies make significant contributions to the binding energies of the complexes.
authors.affiliation: Tianjin Key Laboratory of Structure and Performance for Functional Molecule, College of Chemistry, Tianjin Normal University, Tianjin 300387, People's Republic of China. hsxyhzg@126.com
authors.forename: Zhengguo
authors.initials: Z
authors.lastname: Huang
authors.forename: Yumei
authors.initials: Y
authors.lastname: Dai
authors.forename: Hongke
authors.initials: H
authors.lastname: Wang
authors.forename: Lei
authors.initials: L
authors.lastname: Yu
mesh_terms: D002236:Carbohydrate Conformation; D004983:Ethanolamines / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011789:Quantum Theory; D014867:Water / Q000737:chemistry
chemical_list: D004983:Ethanolamines; D014867:Water