Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 4, Issue 14, Pages 2317-2322Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz401075b
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Funding
- U.S. Department of Energy (DOE), Office of Science, Office of Biological and Environmental Research, Subsurface Biogeochemical Research Program [DE-SC0004895]
- UT-Battelle, LLC for the U.S. DOE [DE-AC05-00OR22725]
- Office of Science of the U.S. Department of Energy
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Mercury (Hg) is a major global pollutant arising from both natural and anthropogenic sources. Defining the factors that determine the relative affinities of different ligands for the mercuric ion, Hg2+, is critical to understanding its speciation, transformation, and bioaccumulation in the environment. Here, we use quantum chemistry to dissect the relative binding free energies for a series of inorganic anion complexes of Hg2+. Comparison of Hg2+-ligand interactions in the gaseous and aqueous phases shows that differences in interactions with a few, local water molecules led to a dear periodic trend within the chalcogenide and halide groups and resulted in the well-known experimentally observed preference of Hg2+ for soft ligands such as thiols. Our approach establishes a basis for understanding Hg speciation in the biosphere.
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