Experimental and computational 13C NMR studies of guest molecule conformations in large cages of structure H clathrate hydrates

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Proceedings titleProceedings of the 7th International Conference on Gas Hydrates (ICGH 2011)
Conference7th International Conference on Gas Hydrates (ICGH 2011), 17-21 July 2011, Edinburgh, Scotland, United Kingdom
SubjectClathrate hydrates, NMR spectroscopy, X-ray diffraction, conformation change, hydrocarbons
AbstractBinary structure H clathrate hydrates of large alkane molecules with methane help gas have been synthesized and their lattice structure verified by powder X-ray diffraction measurements. The chemical shifts of the carbon atoms of the guest molecules in the solid-state 13C NMR spectra in the hydrate phase show significant up-field shifts compared to the pure liquid guest species. Quantum chemistry chemical shift calculations of different conformers of the guest molecules have been performed and compared with the experimental pure guest and guest in hydrate 13C NMR spectra. These comparisons allow us to determine the relative contributions of conformation changes of the guests in the cages and the guest-host dipolar coupling to the changes in 13C NMR chemical shift upon enclathration. The guests studied in this work include 2-methylbutane, 2,2-dimethylbutane, 2,3-dimethylbutane, 2-methylpentane, 3-methylpentane, n-pentane, n-hexane, methylcyclopentane and methylcyclohexane.
Publication date
AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number19727330
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Record identifier80bcda6f-aff2-4b7e-9cdc-93565092da2c
Record created2012-03-29
Record modified2016-05-09
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