| Abstract
| - The isotropic average,, and the anisotropy, ΔJHgC, of the 199Hg−13C spin−spin coupling tensor inmethylmercury halides, CH3HgX (X = Cl, Br, I), were determined for the first time by utilizing the NMRspectra of these molecules dissolved in liquid crystals. Furthermore, density functional calculations wereperformed using the zeroth-order regular approximation, including also dimethylmercury. The temperature-dependence of thecouplings in the isotropic phase was studied in each case in order to extrapolate theirvalues into the liquid crystal state. Good agreement is found between the experimental and the calculatedΔJHgC values as long as solvent effects are considered in the computations. Most of the magnitude of ΔJ canbe attributed to the spin mechanism of J-coupling, with additional sizable spin−orbital cross terms due toelectronic spin−orbit coupling.
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