Journal of Physical Chemistry A, Vol.105, No.31, 7401-7404, 2001
Bond dissociation energies of CF3-X bonds (X = C, O, N, S, Br): Ab initio molecular orbital calculation and application to evaluation of fire suppression ability
The C-X (X = C, O, N, S, Br) bond dissociation enthalpies (BDEs) of perfluoroalkanes, perfluoroethers, perfluorotrimethylamine, perfluorodimethyl sulfide, and trifluoromethyl bromide were evaluated by the G2, G2MP2, and G2MS methods. Perfluoroethers had high BDEs of the C-O bond because of the strong negative hyperconjugation between the CF3 group and lone pair orbitals of oxygen. The BDEs of CF3-X bonds could be used as an index of the fire suppression ability.