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- W1997777654 abstract "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 clear 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." @default.
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- W1997777654 date "2013-07-01" @default.
- W1997777654 modified "2023-10-18" @default.
- W1997777654 title "Why Mercury Prefers Soft Ligands" @default.
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- W1997777654 doi "https://doi.org/10.1021/jz401075b" @default.
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