| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 240727 | Proceedings of the Combustion Institute | 2007 | 8 Pages |
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±0.1exp [−(2430 ± 150)/RT] and k2(C6H5 + C6H5C2H3) = 1013.3±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 CHx (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.
