Radon hydrides: structure and bonding

Literature Information

Publication Date 2010-11-19
DOI 10.1039/C0CP01488E
Impact Factor 3.676
Authors

Rosalba Juarez, Claudia Zavala-Oseguera, J. Oscar C. Jimenez-Halla, F. Matthias Bickelhaupt, Gabriel Merino


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Abstract

Quantum chemical calculations, using gradient-correct density functional at the BP86 level in conjunction with TZ2P basis sets, have been carried out for the radon hydrides HRnY (with Y = F, Cl, Br, I, CCH, CN, and NC). The bonding in HRnY is studied using different bond ruptures, establishing the role of those stabilizing (and destabilizing) factors that prevent these species to be dissociated. Although all HRnY systems studied here are bound equilibrium structures, they are metastable species with respect to the HRnY → Rn + HY decomposition channel. However, the HRnY → H + Rn + Y reaction is endothermic. So, these results indicate the possibility to identify the radon hydrides in noble-gas matrices.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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