Issue 43, 2011

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

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

Article information

Article type
Paper
Submitted
14 Aug 2011
Accepted
22 Sep 2011
First published
10 Oct 2011

Phys. Chem. Chem. Phys., 2011,13, 19601-19606

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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