Quantum chemical methods and polarizable continuum models are used to compute the hydration free energies of a series of divalent group 12 metal cations (Zn2+, Cd2+, and Hg2+) together with Cu2+and the anions OH�, SH�, Cl�, and F�. Cluster-continuum methods are employed, in which gas phase clusters of the ion and explicit water molecules are immersed in a dielectric continuum. First, the hydration free energies are investigated with varying numbers of explicit water molecules. Then, a cluster-continuum model is used to determine the binding affinities of anionic ligands to the mercuric ion, Hg2+. The separation of local and long-range contributions is used to characterize general factors of the speciation, bioaccumulation, and transformation of mercury in the environment.

Use of quantum chemistry to understand factors determining the relative binding affinities of ligands for Hg<sup>2+</sup>

245th National Meeting (2013)

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Use of quantum chemistry to understand factors determining the relative binding affinities of ligands for Hg2+

Use of quantum chemistry to understand factors determining the relative binding affinities of ligands for Hg²⁺