Coordination of Mercury(II) in Water Promoted over Hydrolysis in Solvated Clusters [Hg(H2O)1–6](aq)2+: Insights from Relativistic Effects and Free Energy Analysis
Edison Florez,
Andy D. Zapata-Escobar,
Franklin Ferraro
et al.
Abstract:Understanding the nature of the interaction between mercury(II) ions, Hg 2+ , and water molecules is crucial to describe the stability and chemical behavior of structures formed during solvation, as well as the conditions that favor the Hg 2+ coordination or inducing water hydrolysis. In our study, we explored exhaustively the potential energy surface of Hg 2+ with up to six water molecules. We analyzed electronic and Gibbs free energies, binding, and nuclear magnetic resonance parameters. We used the zeroth-o… Show more
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