Ab Initio Investigations of the C2F4S Isomers and of Their Interconversions

Irene Shim, Sandra Vallano-Lorenzo, Pilar Lisbona-Martin, Alexander Senning

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The transition states and the activation energies for the unobserved isomerization reactions between the three possible C2F4S isomers with divalent sulfur, trifluorothioacetyl fluoride 1, tetrafluorothiirane 2, and trifluoroethenesulfenyl fluoride 3, have been determined by ab initio Hartree-Fock, Møller-Plesset second order perturbation calculations and by Gaussian-3 theory. The results show that the unobserved isomerization reactions are feasible. Furthermore, all three isomers should exist as stable species, but the unknown isomer, 3, is considerably less stable than the known isomers, 1 and 2.
Original languageEnglish
JournalJournal of Fluorine Chemistry
Issue number1
Pages (from-to)99-104
Publication statusPublished - 2003


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