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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)

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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.

Different nitrates, sulfates and carbonates of noble metals (M = Cu, Ag, Au) can bind noble gas (Ng) atoms quite effectively. The M-Ng bonds in these compounds are found to be partially covalent in nature.

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Acknowledgments

PKC thanks Department of Science & Technology, New Delhi for the J. C. Bose National Fellowship. MG and SP thank Council of Scientific & Industrial Research, New Delhi, for their fellowships. US would like to thank Centre for Theoretical studies (CTS), IIT Kharagpur for providing him CTS visiting fellowship.

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Authors and Affiliations

  1. Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology, Kharagpur, West Bengal, 721 302, India

    MANAS GHARA, SUDIP PAN, ANAND KUMAR & PRATIM KUMAR CHATTARAJ

  2. Department of Physics, Assam University, Silchar, Assam, 788 011, India

    JYOTIRMOY DEB & UTPAL SARKAR

  3. Department of Chemistry, Indian Institute of Science Education and Research, Pune, Maharashtra, 411 008, India

    ANAND KUMAR

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  1. MANAS GHARA
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GHARA, M., PAN, S., DEB, J. et al. A computational study on structure, stability and bonding in Noble Gas bound metal Nitrates, Sulfates and Carbonates (Metal = Cu, Ag, Au). J Chem Sci 128, 1537–1548 (2016). https://doi.org/10.1007/s12039-016-1150-9

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