Dimethylmercury (CH3−Hg−CH3) and other mercury-containing compounds

Dimethylmercury (CH3−Hg−CH3) and other mercury-containing compounds are found in the atmosphere and aquatic environments. These substances are highly toxic and cause serious harm to the environment and health. Therefore, it is of great interest to understand the chemical processes that influence the stability of these substances. Mercury-containing compounds can be detected in the atmosphere, soil, and water environments, which are rich in many ionic species in addition to water molecules. In this study, we used density functional theory and wave function quantum chemistry methods to explore the stability of several small dimethylmercury mercury-containing compounds toward water molecules, hydronium (H3O+) ions, and other small molecules/ions. Studies have found that the stability of such molecules, especially dimethylmercury, is strongly affected by the presence of hydronium ions, H3O+ ions. Although the current theoretical study represents gas phase results, this means that the pH of the solution should be the main factor determining the abundance of dimethylmercury in the aqueous environment. In particular, we found that CH3−Hg−CH3 readily reacts with H3O+ ions to generate CH3−Hg−OH2+ and methane, indicating that low pH levels favor the decomposition of dimethylmercury. On the other hand, our study shows that high pH levels in aqueous environments favor strongly binding complexes of [CH3−Hg−CH3|OH]− species. Overall, the theoretical evidence presented in this study provides an explanation for existing experimental data on the stability of dimethylmercury and other mercury-containing compounds with the general structure X−Hg−Y (X,Y = CH3 and Cl). Ligand L
Elemental mercury (Hg) is the only metal that is liquid at room temperature. This unique property is apparently related to relativistic effects. 1,2 For many years, mercury has been classified as a transition element (see Ref. 3), but this classification has recently been challenged. A recent paper by Jensen4 suggests that Hg, along with Zn and Cd, should not be classified as transition elements, although there is still some debate on this issue. 5,6 The ground state electronic configuration of mercury atoms is [Xe] 4f14 5d10 6s2, indicating that the mercury dimer should be a weakly bound van der Waals type system in the ground state.

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