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A computational study on structure, stability and bonding in Noble Gas bound metal Nitrates, Sulfates and Carbonates (Metal = Cu, Ag, Au)
- Source :
- Journal of Chemical Sciences. 128:1537-1548
- Publication Year :
- 2016
- Publisher :
- Springer Science and Business Media LLC, 2016.
-
Abstract
- 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 Ng and 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 Ng2Ag2SO4, 8.1–19.9 kcal/mol in Ng2Au2SO4, 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.
- Subjects :
- Chemistry
Inorganic chemistry
02 engineering and technology
General Chemistry
engineering.material
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Bond-dissociation energy
Endothermic process
Dissociation (chemistry)
0104 chemical sciences
Gibbs free energy
Metal
symbols.namesake
Covalent bond
visual_art
engineering
symbols
visual_art.visual_art_medium
Physical chemistry
Noble metal
Density functional theory
0210 nano-technology
Subjects
Details
- ISSN :
- 09737103 and 09743626
- Volume :
- 128
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Sciences
- Accession number :
- edsair.doi...........4bc31173f7ae5443448f76c33d3f73df