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Issue 9, 2007
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A double quantum 129Xe NMR experiment for probing xenon in multiply-occupied cavities of solid-state inclusion compounds

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Abstract

A method is presented for detecting multiple xenon atoms in cavities of solid-state inclusion compounds using 129Xe double quantum NMR spectroscopy. Double quantum filtered 129Xe NMR spectra, performed on the xenon clathrate of Dianin’s compound were obtained under high-resolution Magic-Angle Spinning (MAS) conditions, by recoupling the weak 129Xe–129Xe dipole–dipole couplings that exist between xenon atoms in close spatial proximity. Because the 129Xe–129Xe dipole–dipole couplings are generally weak due to dynamics of the atoms and to large internuclear separations, and since the 129Xe Chemical Shift Anisotropy (CSA) tends to be relatively large, a very robust dipolar recoupling sequence was necessary, with the symmetry-based SR26114 dipolar recoupling sequence proving appropriate. We have also attempted to measure the 129Xe–129Xe dipole–dipole coupling constant between xenon atoms in the cavities of the xenon–Dianin’s compound clathrate and have found that the dynamics of the xenon atoms (as investigated with molecular dynamics simulations) as well as 129Xe multiple spin effects complicate the analysis. The double quantum NMR method is useful for peak assignment in 129Xe NMR spectra because peaks arising from different types of absorption/inclusion sites or from different levels of occupancy of single sites can be distinguished. The method can also help resolve ambiguities in diffraction experiments concerning the order/disorder in a material.

Graphical abstract: A double quantum 129Xe NMR experiment for probing xenon in multiply-occupied cavities of solid-state inclusion compounds

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Supplementary files

Article information


Submitted
10 Nov 2006
Accepted
13 Dec 2006
First published
18 Jan 2007

Phys. Chem. Chem. Phys., 2007,9, 1093-1098
Article type
Paper

A double quantum 129Xe NMR experiment for probing xenon in multiply-occupied cavities of solid-state inclusion compounds

D. H. Brouwer, S. Alavi and J. A. Ripmeester, Phys. Chem. Chem. Phys., 2007, 9, 1093
DOI: 10.1039/B616434J

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