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Published on: September 5, 2014
Are insertion compounds of CH2CHF and the rare gases stable? A computational study
1Department of Biological and Chemical Sciences, University of the West Indies, Cave Hill Campus, P.O. Box 64, Bridgetown, Barbados.
Abstract:
Ab initio calculations, using second-order Møller-Plesset perturbation theory with a 6-311+ +G(2d,2p) basis set, predict the stability of two novel compounds of monofluoroethene, CH2CHF, with the rare-gas atoms Ar and Kr. The dissociation energies to the lowest-energy fragmentation products, CH2CHF + Rg (Rg = Ar,Kr), were computed to be -528 and -449 kJ mol(-1), respectively, at the coupled-cluster singles, doubles, and triples level of theory. Possible transition states (at second-order Møller-Plesset theory) via a C-Rg-F bending mode for these fragmentation reactions were also located with barrier heights of about 76 and 106 kJ mol(-1), for the Ar- and Kr-containing species, respectively. However, the Ar-containing species may not exist at all as it is less stable than the fragments CH2CH + F + Ar at the higher level of theory and may possibly dissociate via this route.
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