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

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1016/j.cplett.2013.02.040
AuthorSearch for: 1; Search for: 1
Affiliation
  1. National Research Council of Canada. Measurement Science and Standards
FormatText, Article
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
Abstract
Ultra-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
In
  • Chemical Physics Letters 565 (26 February 2013): 56–60.
LanguageEnglish
Peer reviewedYes
NPARC number21270391
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Record identifierfb22e484-68e6-4a91-bfd0-51a1a8808e2c
Record created2014-02-06
Record modified2020-04-22
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