HEAVY-ATOM SOLID-STATE NMR - HG-199 SPECTRAL SIMULATION AND EFFECTS OF OFF-MAGIC ANGLE SPINNING

The effects of small deviations from the magic angle on Hg-199 solid-state NMR spectra with large chemical shift anisotropy are shown by computation and illustrated with spectra of mercury(II) acetate. These are shown to give the false appearance of multiple species, and place great importance on very precise angle setting (much better than +/- 0.1-degrees) for heavy atom solid-state NMR. Chemical shift tensor principal components have been derived from spinning sideband analysis, and the difficulties of this are discussed; revised values for the anisotropy and asymmetry of mercury(II) acetate are - 1732 ppm and 0.08, respectively. Hg-199 spectra are also given for mercury(II) lactate and citrate.