Characterization of the structure and dynamics of an aqueous Hg2+ solution by an ab initio molecular dynamics study

► QMCF MD simulation was performed for studying aqueous Hg2+ solution. ► The 6-fold coordinated complex is dominantly found in aqueous solution. ► Other species, such as the 7-fold coordinated complex, can transiently be formed. ► Water exchange processes relate to an associative interchange (Ia) mechanism.