Experimental and theoretical studies of the phenyl radical reaction with propene

J. Park, G. J. Nam, I. V. Tokmakov, Ming-Chang Lin*

*Corresponding author for this work

研究成果: Article

29 引文 斯高帕斯(Scopus)

摘要

The kinetics for the reaction of C 6H 5 with propene has been measured by cavity ring-down spectrometry (CRDS) at temperatures 296-496 K under an Ar pressure of 40 Torr. The total rate constant can be given by the following Arrhenius expression (in units of cm 3 mol -1 s -1): k:(C 6H 5 + C 3H 6) = 10 11.93±0.06 exp[(1512 ±51)/T]. Density functional and higher level of theory calculations (up to the G2M level) have been carried out to provide additional insights about the mechanism of this reaction, and we also performed transition state theory (TST) calculation for the rate constant prediction. Our theoretical kinetic calculations predict that the C 6H 5 addition to the terminal =CH 2 site in propene is dominant at the temperature range of our CRDS measurements. However, the H-abstraction channel forming benzene and the allyl radical becomes increasingly important at higher temperatures. The total high-pressure limiting rate constant calculated on the basis of the G2M reaction barriers is in reasonable agreement with the experimental values.

原文English
頁(從 - 到)8729-8735
頁數7
期刊Journal of Physical Chemistry A
110
發行號28
DOIs
出版狀態Published - 20 七月 2006

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