title: Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr(2).
abstract: Solid-state NMR spectroscopy and GIPAW DFT calculations reveal the pronounced sensitivity of (79/81)Br and (25)Mg quadrupolar coupling constants to subtle aspects of solid state structure which were not previously detected by pXRD methods.
authors: Department of Chemistry and Centre for Catalysis Research and Innovation, University of Ottawa, Ontario, Canada.
authors: Cory M
authors: CM
authors: Widdifield
authors: David L
authors: DL
authors: Bryce