Chemical Physics Letters, Vol.565, 56-60, 2013
A combined ultra-wideline solid-state NMR and DFT study of Ba-137 electric field gradient tensors in barium compounds
Ultra-wideline Ba-137 solid-state (SS) NMR spectra have been obtained from a series of five barium compounds (BaSO4, BaMoO4, Ba(CH3COO)(2), Ba(OH)(2)center dot 8H(2)O and alpha-Ba2P2O7), using the broadband WURST-QCPMG pulse sequence and magnetic field of 21.1 T. The signals from the two distinct crystallographic sites in alpha-Ba2P2O7 are resolved, with one of them demonstrating a C-Q of 42.3 +/- 0.3 MHz, the largest obtained for Ba-137 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]. Crown Copyright (C) 2013 Published by Elsevier B.V. All rights reserved.