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Issue 6, 2011
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Radon hydrides: structure and bonding

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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.

Graphical abstract: Radon hydrides: structure and bonding

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The article was received on 13 ágú. 2010, accepted on 21 okt. 2010 and first published on 19 nóv. 2010


Article type: Paper
DOI: 10.1039/C0CP01488E
Phys. Chem. Chem. Phys., 2011,13, 2222-2227

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    Radon hydrides: structure and bonding

    R. Juarez, C. Zavala-Oseguera, J. O. C. Jimenez-Halla, F. M. Bickelhaupt and G. Merino, Phys. Chem. Chem. Phys., 2011, 13, 2222
    DOI: 10.1039/C0CP01488E

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