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Buras, Z.J.; Chu, T.-C.; Jamal, A.; Yee, N.W.; Middaugh, J.E.; Green, W.H.
Phenyl radical plus propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation
Phys. Chem. Chem. Phys.
13191 - 13214
CH3CH=CH2 + Phenyl → CH3CH(·)CH2C6H5
300 - 700
2.08x10-14 [cm3/molecule s] (T/298 K)2.67 e-1.72 [J/mole]/RT
Transition state theory
Rate constant is high pressure limit
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. The temperature range is not stated and is taken here as equal to that of the experimental part of the study. Energy barrier height was adjusted to fit experimental data on the rate constant of the overall reaction. Potential energy surfaces of subsequent reactions of the adduct were studied and rate constants were calculated using transition state theory. These data are given in the CHEMKIN format in the supporting information for the article.
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Rate constant values calculated from the Arrhenius expression:
|T (K)||k(T) [cm3/molecule s]|