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NRC Publications Archive Archives des publications du CNRCThis publication could be one of several versions: author's original, accepted manuscript or the publisher's version. / La version de cette publication peut être l'une des suivantes : la version prépublication de l'auteur, la version acceptée du manuscrit ou la version de l'éditeur.
NRC Publications Record / Notice d'Archives des publications de CNRC:http://nparc.cisti-icist.nrc-cnrc.gc.ca/eng/view/object/?id=4daed0b0-5d6e-4f41-9df3-c6915e17e8b5 http://nparc.cisti-icist.nrc-cnrc.gc.ca/fra/voir/objet/?id=4daed0b0-5d6e-4f41-9df3-c6915e17e8b5 Ba SSNMR spectra of several barium-containing systems (barium nitrate, barium carbonate, barium chlorate monohydrate, barium chloride dihydrate, anhydrous barium chloride, and barium hydrogen phosphate) were acquired at two different magnetic field strengths (9.4 and 21.1 T) using frequency-stepped techniques. The recently reported WURST-QCPMG pulse sequence (O'Dell et al. Chem. Phys. Lett. 2008, 464,9 7 -102) is shown to be very useful for rapidly acquiring high signal-to-noise 137 Ba SSNMR spectra. The breadths of the second-order quadrupolar-dominated spectra and experimental times are notably reduced for experiments conducted at 21.1 T. Ba electric field gradient (EFG) parameters extracted from these spectra are correlated to the local environments at the barium sites, via consideration of molecular symmetry and structure, and first principles calculations of 137 Ba EFG tensors performed using CASTEP software. The rapidity with which 137 Ba SSNMR spectra can be acquired using the WURST pulse sequence and/or at ultrahigh magnetic fields and the sensitivity of the 137 Ba EFG tensor parameters to the changes in the barium environment suggest that 137 Ba SSNMR has great potential for structural characterization of a variety of barium-containing materials.