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Issue 43, 2011
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Stability of noble-gas hydrocarbons in an organic liquid-like environment: HXeCCH in acetylene

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Abstract

Noble-gas hydrides such as HXeCCH are prepared in cryogenic noble-gas matrices where they are stable. Molecular dynamics simulations reported here predict that HXeCCH is chemically stable in clusters of acetylene, and that stability prevails for temperatures of at least 150 K, at which the clusters are liquid-like. The HXeCCH(C2H2)n clusters are studied for sizes up to n = 7. Ab Initio Molecular Dynamics trajectories of 10 ps duration are computed using BLYP-D DFT potential. The liquid-like nature of the system at 150 K is reflected in large amplitude motion of intermolecular distances and orientations. In addition, structures, energetics, NBO charges and bonding analysis at equilibrium are also reported. Complexation is found to be energetically favorable, and to increase the stability of the HXeCCH molecule. The significance of the existence of stable liquid-like complexes of noble-gas hydrides is discussed.

Graphical abstract: Stability of noble-gas hydrocarbons in an organic liquid-like environment: HXeCCH in acetylene

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Publication details

The article was received on 14 Aug 2011, accepted on 22 Sep 2011 and first published on 10 Oct 2011


Article type: Paper
DOI: 10.1039/C1CP22607J
Phys. Chem. Chem. Phys., 2011,13, 19601-19606

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    Stability of noble-gas hydrocarbons in an organic liquid-like environment: HXeCCH in acetylene

    E. Tsivion and R. B. Gerber, Phys. Chem. Chem. Phys., 2011, 13, 19601
    DOI: 10.1039/C1CP22607J

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