Abstract
Ab initio calculations at the MP2 level show that the CH3−Hg bond is broken by halogenic acids by a one-step mechanism, proceeding through a closed transition state in which, however, bond forming and breaking are not completely synchronous. Activation energies closely parallel Hg−C bond strengths and are strongly influenced by the electronegativity of the ligands bound to Hg. For instance, the energy barrier decreases by roughly 50% on going from CH3HgCl to CH3HgCH3. The general agreement between computed and experimental trends gives further support to the reaction mechanism.
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