Abstract
HNgY molecules are chemically-bound compounds of a noble-gas atom (Ng) with a hydrogen and with an electronegative group Y. There is considerable current interest in the stability of these species in different types of media. The kinetic stability of several compounds, HXeOH, HXeOXeH, HXeBr and HXeCCH, in water clusters is explored by ab initio calculations. It is found that the kinetic stability of the compounds is reduced by the water environment, generally falling off with the number of H2O molecules. For a relatively modest number of water molecules, the compounds decompose spontaneously. Implications of the results for storage of HNgY in molecular media are discussed.
Highlights
Several families of new noble-gas compounds have been discovered in recent years
In this paper we show, for several HNgY molecules, that there is significant evidence of a common destabilization mechanism when solvated in water, which is likely to be general for all HNgY compounds due to their common structure and binding motif
We demonstrate this effect only for 4 out of 28 currently known HNgY molecules, analysis of the destabilization mechanism will demonstrate that this phenomenon is likely to be general for all HNgY compounds, regardless of the specific noble-gas atom (Ng) and Y groups
Summary
Several families of new noble-gas compounds have been discovered in recent years. One of these interesting families is the HNgY compounds, representing a formal insertion of a noble-gas atom (Ng) into a hydride molecule (HY), which were discovered by Rasanen and coworkers.[1,2] The HNgY compounds, the nature of their bonding, formation mechanisms and their properties have been discussed in recent reviews.[3,4,5]form complexes with other HXeCCH molecules and possibly even neat crystals.[14]The effect of complexation on the electronic structure of HNgY molecules is observable in experiments by measuring the shift in the IR spectra of the H–Ng stretch vibration. In this paper we show, for several HNgY molecules, that there is significant evidence of a common destabilization mechanism when solvated (complexed) in water, which is likely to be general for all HNgY compounds due to their common structure and binding motif.
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