The kinetics for the reactions of C6H5 with phenylacetylene and styrene have been measured by CRDS in the temperature range 297-409 K under an Ar pressure of 3.6 Torr. The total rate constants can be given by the following Arrhenius expressions (in units of cm3 mol-1 s-1): k1(C6H5 + C6H5C2H) = 1013.0±0.1 exp[-(2430 ± 150)/RT and k2(C6H5 + C6H5C2H3) = 10 13.3±0.1 exp [-(2570 ± 180)/T]. Additional DFT and MP2 calculations have been carried out to assist our interpretation of the measured kinetic data. The addition of C6H5 to the terminal CH x (x = 1 or 2) sites is predicted to be the dominant channel for both reactions. The calculated bimolecular rate constants are in reasonable agreement with experimental values for the temperature range studied.
|Number of pages||8|
|Journal||Proceedings of the Combustion Institute|
|State||Published - 1 Jan 2007|
|Event||31st International Symposium on Combustion - Heidelberg, Germany|
Duration: 5 Aug 2006 → 11 Aug 2006
- Phenyl radical
- Reaction rate