| Téléchargement | - Voir le manuscrit accepté : Experimental and computational 13C NMR studies of guest molecule conformations in large cages of structure H clathrate hydrates (PDF, 655 Kio)
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| Auteur | Rechercher : Lee, Jong-Won; Rechercher : Alavi, Saman; Rechercher : Udachin, Konstantin; Rechercher : Moudrakovskii, Igor; Rechercher : Susilo, Robin1; Rechercher : Ripmeester, John A.1; Rechercher : Ohmura, Ryo |
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| Affiliation | - Conseil national de recherches du Canada. Institut Steacie des sciences moléculaires du CNRC
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| Format | Texte, Article |
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| Conférence | 7th International Conference on Gas Hydrates (ICGH 2011), 17-21 July 2011, Edinburgh, Scotland, United Kingdom |
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| Sujet | Clathrate hydrates, NMR spectroscopy, X-ray diffraction, conformation change, hydrocarbons |
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| Résumé | Binary 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. |
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| Date de publication | 2011-07 |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Numéro NPARC | 19727330 |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | 80bcda6f-aff2-4b7e-9cdc-93565092da2c |
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| Enregistrement créé | 2012-03-29 |
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| Enregistrement modifié | 2020-04-21 |
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