Ab initio direct dynamics studies on the hydrogen abstraction reactions of CF2H2 and CF3H with F atom
โ Scribed by Li Wang; Jing-yao Liu; Ze-sheng Li
- Book ID
- 108089056
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 256 KB
- Volume
- 351
- Category
- Article
- ISSN
- 0301-0104
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๐ SIMILAR VOLUMES
By photolyzing (CF,H),CO and (CFH,),CO the hydrogen atom abstraction reactions of CF,H radicals with (CF,H),CO, H, , D, , CH, , C,H, , n-C,H,, and iso-C,H1,, and the reactions of CFH, radicals with (CFH,),CO and n-C,H,, , have been studied. Arrhenius parameters for these reactions are compared with
A variety of relative and absolute techniques have been used to measure the reactivity of fluorine atoms with a series of halogenated organic compounds and CO. The following rate constants were derived, in units of cm3 molecule-' s-l: CH3F, (3.7 2 0.8) X CH3C1, (3.3 2 0.71 X 10 -'I; CH3Br, (3.0 2 0.
The multiple channel reaction H + CH(3)CH(2)Cl --> products has been studied by the ab initio direct dynamics method. The potential energy surface information is calculated at the MP2/6-311G(d,p) level of theory. The energies along the minimum energy path are further improved by single-point energy