J. Phys. Chem. A, 01

J. Phys. Chem. A, 105, 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

Haruhiko Fukaya,* Taizo Ono, and Takashi Abe

National Institute of Advanced Industrial Science and Technology
Hirate-cho, Kita-ku, Nagoya 462-8510, Japan

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 due to 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.

Last Modified: 2001/8/7
h.fukaya@aist.go.jp

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

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