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J Phys Chem A. 2011 Jun 16;115(23):6149-54. doi: 10.1021/jp111245z. Epub 2011 Feb 7.

Steric and electronic effects in the host-guest hydrogen bonding in clathrate hydrates.

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K. GumiƄski Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30060 Krakow, Poland.


Clathrate hydrates with polar guest molecules (dimethyl ether, ethylene oxide, trimethylene oxide, tetrahydrofuran, and tetrahydropyran) were studied by means of the density functional theory. A model of a large cage of structure-I clathrate was employed. Optimal configurations of encaged guests were investigated with a focus on the host-guest hydrogen bond formation. Weak hydrogen bonds were found to be formed by each guest, while for THP a strong hydrogen bond and formation of L-defect was also observed. This is in accord with previous computational and experimental studies. Steric factors were shown to play a key role for the strength of the hydrogen bond formed. Interestingly, the host-guest binding is influenced not only by the size of a guest molecule but also by its shape. This work demonstrates that both electronic and steric properties of a polar guest should be considered for a full description of clathrate systems.

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