ABSTRACT The hydration properties of HgCl 2 in water were investigated using quantum mechanics/molecular mechanics molecular dynamics (QM/MM MD) simulations. In the first hydration shell, HgCl 2 was coordinated by three water molecules, with an average Hg–O bond distance of 2.60 Å. These water molecules were positioned equatorially around the mercury atom. However, due to frequent ligand exchanges, the geometry of the first hydration shell exhibited a distorted trigonal bipyramidal structure. The mean residence time (MRT) of water molecules in this shell was 1.64 ps, indicating a relatively weak interaction between HgCl 2 and the surrounding water molecules.
Palwawiguna et al. (Thu,) studied this question.