Quantum Chemical Investigations of Abiotic Dimethylmercury Formation

Dimethylmercury is a highly toxic substance that is produced naturally in the environment. Recently, it was shown that dimethylmercury can be formed from monomethylmercury on reduced sulfur minerals and also in the presence of low molecular weight dithiols. Here, we propose to perform relativistic density functional theory calculations to determine the mechanism of this reaction. Assistance from EMSL Staff and access to supercomputing resources will enable rapid completion of the project.