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

被引：10
|
作者：
Fukaya, H [1 ]
Ono, T [1 ]
Abe, T [1 ]
机构：
[1] Natl Inst Adv Ind Sci & Technol, Kita Ku, Nagoya, Aichi 4628510, Japan
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2001年 / 105卷 / 31期
关键词：
D O I：
10.1021/jp011641z
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：7401 / 7404
页数：4
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