Microsolvation of aminoethanol: a study using DFT combined with QTAIM |
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Authors: | Zhengguo Huang Yumei Dai Hongke Wang Lei Yu |
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Institution: | (1) Tianjin Key Laboratory of Structure and Performance for Functional Molecule, College of Chemistry, Tianjin Normal University, Tianjin, 300387, People’s Republic of China |
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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–(H2O)
n
(n = 1–4) complexes. The results showed that AE tends to break its intramolecular OHAE···NAE hydrogen bond (H-bond) upon microsolvation and form intermolecular H-bonds with water molecules, while complexes that retain
the intramolecular OHAE···NAE 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–(H2O)
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. |
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Keywords: | |
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