| Abstract
| - The isotropic average,, and the anisotropy, ΔσHg, of the 199Hg shielding tensor in methylmercury halides,CH3HgX (X = Cl, Br, I), were determined by studying the 199Hg NMR of these molecules dissolved in liquidcrystals. Furthermore, density functional calculations were performed using the zeroth order regularapproximation, inluding also dimethylmercury. Detailed comparison of the experimental and calculated resultsis problematic because of the sensitivity of the 199Hg shielding to environmental effects. It is, however, clearthat calculations with spin−orbit interaction taken into account lead to theand ΔσHg values that predictthe same trend as the experiments; the chemical shift relative to dimethylmercury,((CH3)2Hg) −(CH3HgX), increases while the shielding anisotropy decreases along the series (CH3)2Hg to CH3HgI.
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