A density functional theory based study is performed to investigate the noble gas (Ng = Ar-Rn) binding ability of nitrates, sulfates and carbonates of noble metal (M). Their ability to bind Ng atoms is assessed through bond dissociation energy and thermochemical parameters like dissociation enthalpy and dissociation free energy change corresponding to the dissociation of Ng bound compound producing Ngand the respective salt. The zero-point energy corrected dissociation energy values per Ng atom for the dissociation process producing Ng atom(s) and the corresponding salts range within 6.0–13.1 kcal/mol in NgCuNO₃, 3.1–9.8 kcal/mol in NgAgNO₃, 6.0–13.2 kcal/mol in NgCuSO₄, 3.2–10.1 kcal/mol in NgAgSO₄, 5.1–11.7 kcal/mol in Ng₂Cu₂SO₄, 2.5–8.6 kcal/mol in Ng₂Ag₂SO₂, 8.1–19.9 kcal/mol in Ng₂Au2SO₂, 5.7–12.4 kcal/mol in NgCuCO₃, 2.3–8.0 kcal/mol in Ng₂Ag₂CO₃ and 7.3–18.2 kcal/mol in Ng₂Au₂CO₃, with a gradual increase in moving from Ar to Rn. For a given type of system, the stability of Ng bound analogues follows the order as Au > Cu > Ag. All dissociation processes are endothermic in nature whereas they become endergonic as well in most of the cases of Kr-Rn bound analogues at 298 K. Natural population analysis along with the computation of Wiberg bond indices, and electron density analyses provide insights into the nature of the Ng-M bonds. The Ng-M bonds can be represented as partial covalent bonds as supported by the different electron density descriptors.
Volume 135, 2023
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