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-s tate NMR spectra with large chemical shift anisotropy are shown by com putation and illustrated with spectra of mercury(II) acetate. These ar e shown to give the false appearance of multiple species, and place gr eat importance on very precise angle setting (much better than +/- 0.1 -degrees) for heavy atom solid-state NMR. Chemical shift tensor princi pal components have been derived from spinning sideband analysis, and the difficulties of this are discussed; revised values for the anisotr opy and asymmetry of mercury(II) acetate are - 1732 ppm and 0.08, resp ectively. Hg-199 spectra are also given for mercury(II) lactate and ci trate.