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Quantum chemical study of structure of ionic complexes of I and II groups metals with xenon or krypton

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Abstract

Point symmetry groups and equilibrium structure parameters of the following complexes of gold, silver, copper, mercury, cadmium, zinc, and barium with xenon and krypton have been determined using (U)PBE0/SDD and (U)MP2/SDD quantum chemical methods: MtNg +2 (D ∞h , C 2v ); AuNg 2+3 , AgNg 2+3 , and CuNg 2+3 (C 2v ); HgNg 2+3 , CdNg 2+3 , ZnNg 2+3 , and BaNg 2+3 (D 3h ); AuNg 2+4 and AgNg 2+4 (D 4h ); CuNg 2+4 (D 2d , flattened out tetrahedron); HgNg 2+4 , CdNg 2+4 , ZnNg 2+4 , BaNg 2+4 , and MtNg 2+4 (T d ). The computed free energies of decomposition into the single-charged MtNg +2 and Ng +2 cations show metastability of the twice-charged complexes of Au(II), Ag(II), Cu(II), Hg(II), Cd(II), and Zn(II) with four atoms of xenon or krypton.

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Authors and Affiliations

  1. St. Petersburg State University, Universitetskii pr. 26, St. Petersburg, 198504, Russia

    S. G. Semenov, V. M. Shakhova & M. V. Makarova

  2. St. Petersburg Nuclear Physics Institute, Gatchina, Leningrad oblast, Russia

    S. G. Semenov & V. M. Shakhova

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  1. S. G. Semenov
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  2. V. M. Shakhova
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  3. M. V. Makarova
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Correspondence to S. G. Semenov.

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Original Russian Text © S.G. Semenov, V.M. Shakhova, M.V. Makarova, 2015, published in Zhurnal Obshchei Khimii, 2015, Vol. 85, No. 4, pp. 540–546.

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Semenov, S.G., Shakhova, V.M. & Makarova, M.V. Quantum chemical study of structure of ionic complexes of I and II groups metals with xenon or krypton. Russ J Gen Chem 85, 790–795 (2015). https://doi.org/10.1134/S1070363215040039

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  • DOI: https://doi.org/10.1134/S1070363215040039

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