A combined ultra-wideline solid-state NMR and DFT study of 137Ba electric field gradient tensors in barium compounds

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DOIResolve DOI: http://doi.org/10.1016/j.cplett.2013.02.040
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TypeArticle
Journal titleChemical Physics Letters
ISSN0009-2614
Volume565
Pages5660; # of pages: 5
SubjectCrystallographic sites; DFT calculation; DFT study; Electric field gradient tensors; NMR spectrum; Pulse sequence; Solid state NMR; Density functional theory; Electric fields; Nuclear magnetic resonance spectroscopy; Barium compounds
AbstractUltra-wideline 137Ba solid-state (SS) NMR spectra have been obtained from a series of five barium compounds (BaSO4, BaMoO 4, Ba(CH3COO)2, Ba(OH)2· 8H2O and α-Ba2P2O7), using the broadband WURST-QCPMG pulse sequence and magnetic field of 21.1 T. The signals from the two distinct crystallographic sites in α-Ba2P 2O7 are resolved, with one of them demonstrating a C Q of 42.3 ± 0.3 MHz, the largest obtained for 137Ba in a powder. The quadrupolar parameters reported in this work are in excellent agreement with the DFT calculations and correlate well with those previously reported by Hamaed et al. (2010) [24].
Publication date
LanguageEnglish
AffiliationMeasurement Science and Standards; National Research Council Canada
Peer reviewedYes
NPARC number21270391
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Record identifierfb22e484-68e6-4a91-bfd0-51a1a8808e2c
Record created2014-02-06
Record modified2016-05-09
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