Coordination of Mercury(II) in Water Promoted over Hydrolysis in Solvated Clusters [Hg(HO)]: Insights from Relativistic Effects and Free Energy Analysis.

Understanding the nature of the interaction between mercury(II) ions, Hg, 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 coordination or inducing water hydrolysis. In our study, we explored exhaustively the potential energy surface of Hg with up to six water molecules. We analyzed electronic and Gibbs free energies, binding, and nuclear magnetic resonance parameters.

From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium.

As early as 1975, Pitzer suggested that copernicium, flerovium, and oganesson are volatile substances behaving like noble gas because of their closed-shell configurations and accompanying relativistic effects. It is, however, precarious to predict the chemical bonding and physical behavior of a solid by knowledge of its atomic or molecular properties only. Copernicium and oganesson have been analyzed very recently by our group.

Microsolvation of methylmercury: structures, energies, bonding and NMR constants ((199)Hg, (13)C and (17)O).

Hartree-Fock (HF) and second order perturbation theory (MP2) calculations within the scalar and full relativistic frames were carried out in order to determine the equilibrium geometries and interaction energies between cationic methylmercury (CH3Hg(+)) and up to three water molecules. A total of nine structures were obtained. Bonding properties were analyzed using the Quantum Theory of Atoms In Molecules (QTAIM).