Why mercury prefers soft ligands

Demian Riccardi, Hao Bo Guo, Jerry M. Parks, Baohua Gu, Anne O. Summers, Susan M. Miller, Liyuan Liang, Jeremy C. Smith

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

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.

Original languageEnglish
Pages (from-to)2317-2322
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume4
Issue number14
DOIs
StatePublished - Jul 18 2013

Keywords

  • HSAB
  • biomagnification
  • environmental contamination
  • periodic trends
  • selenium
  • solvation
  • speciation

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