Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr(2).
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.
Widdifield
Cory M
CM
Department of Chemistry and Centre for Catalysis Research and Innovation, University of Ottawa, Ontario, Canada.
Bryce
David L
DL