Molecular Interaction of (Ethanol)2-Water Heterotrimers
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- 作者：Sol M. Mejí ; a ; Juan F. Espinal ; Albeiro Restrepo ; Fanor Mondragó ; n
- 刊名：Journal of Physical Chemistry A
- 出版年：2007
- 出版时间：August 23, 2007
- 年：2007
- 卷：111
- 期：33
- 页码：8250 - 8256
- 全文大小：488K
- 年卷期：v.111,no.33(August 23, 2007)
- ISSN：1520-5215
文摘
The potential energy surface of the (ethanol)2-water heterotrimers for the trans and gauche conformers ofethanol was studied using density functional theory. The same approximation was used for characterizingrepresentative clusters of (ethanol)3, (methanol)3, and (methanol)2-water. Trimerization energies and enthalpiesas well as the analysis of geometric parameters suggest that the structures with a cyclic pattern in the threehydrogen bonds of the type O-H---O (primary hydrogen bonds), where all molecules are proton donor-acceptor at the same time, are more stable than those with just two primary hydrogen bonds. Additionally,we propose the formation of "secondary hydrogen bonds" between hydrogen atoms of the methyl group ofethanol and the oxygen atom of water or other ethanol molecule (C-H---O), which were found to be weakerthan the primary hydrogen bonds.