Are insertion compounds of CH_2CHF and the rare gases stable?A computational study

摘要

Ab initio calculations,using second-order M011er-Plesset perturbation theory with a 6-311+ +G(2d,2p) basis set,predict the stability of two novel compounds of monofluoroethene,CH_2CHF,with the rare-gas atoms Ar and Kr.The dissociation energies to the lowest-energy fragmentation products,CH_2CHF+Rg (Rg=Ar,Kr),were computed to be -528 and -449 kJmol~(-1),respectively,at the coupled-cluster singles,doubles,and triples level of theory.Possible transition states (at second-order M011er-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 CH_2CH+ F+ Ar at the higher level of theory and may possibly dissociate via this route.