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Dimethylmercury (CH3−Hg−CH3) and other Hg-containing compounds can be found in atmosphericand aqueous environments. These substances are highly toxic and pose a serious environmental andhealth hazard. Therefore, the understanding of chemical processes that affect the stability of these substancesis of great interest. The mercury-containing compounds can be detected in atmosphere, as well assoil and aqueous environments where, in addition to water molecules, numerous ionic species are abundant.In this study we explore the stability of several small, Hg-containing compounds with respect to watermolecules, hydronium (H3O+) ions as well as other small molecules/ions using density functional theoryand wave function quantum chemistry methods. It is found that the stability of such molecules, mostnotably of dimethylmercury, can be strongly affected by the presence of the hydronium H3O+ ions. Althoughthe present theoretical study represents gas phase results, it implies that pH level of a solutionshould be a major factor in determining the degree of abundance for dimethylmercury in aqueous environment.In particular, it is found that CH3−Hg−CH3 reacts readily with the H3O+ ion producingCH3−Hg−OH2+ and methane indicating that low-pH levels favor the decomposition of dimethylmercury.On the other hand, our study suggests that high-pH levels in aqueous environment would favor stronglyboundcomplexes of [CH3−Hg−CH3OH] species. Overall, the theoretical evidence presented in thisstudy offers an explanation for the available experimental data concerning the stability ofdimethylmercury and other mercury-containing compounds having the general structure X−Hg−Y (X,Y =CH3 and Cl) with respect to various ligands L (L = H2O, NH3, H3O+, OH, Cl and NH4+). (doi:10.5562/cca2314

Stability of Dimethylmercury and Related Mercury-containing Compounds with Respect to Selected Chemical Species Found in Aqueous Environment