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Guest–Host Hydrogen Bonding in Structure H Clathrate Hydrates |
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| Authors: | Robin Susilo Dr. Saman Alavi Dr. Igor L. Moudrakovski Dr. Peter Englezos Prof. John A. Ripmeester Prof. |
| Affiliation: | 1. Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario K1A 0R6 (Canada), Fax: (+1)?613‐998‐7833;2. Department of Chemical and Biological Engineering, University of British Columbia, Vancouver, British Columbia V6T 1Z3 (Canada) |
| Abstract: | Molecular dynamics simulations of the structure H (sH) clathrate of tert‐butylmethylether show the prevalence of ether–water hydrogen bonding (see picture), absent in the neo‐hexane sH clathrate. This affects guest–cage dynamics and host–water dielectric relaxation dynamics. The 13C and 1H NMR relaxation times for both guests are measured, and the differences are explained in terms of guest–host interactions in the two clathrates.  |
| Keywords: | hydrates hydrogen bonds inclusion compounds molecular dynamics NMR spectroscopy |