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Author(s):   Buras, Z.J.; Chu, T.-C.; Jamal, A.; Yee, N.W.; Middaugh, J.E.; Green, W.H.
Title:   Phenyl radical plus propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation
Journal:   Phys. Chem. Chem. Phys.
Volume:   20
Page(s):   13191 - 13214
Year:   2018
Reference type:   Journal article
Squib:   2018BUR/CHU13191-13214

Reaction:   CH3CH=CH2 + Phenyl → ·CH2CH(C6H5)CH3
Reaction order:   2
Temperature:   300 - 700 K
Rate expression:   7.21x10-15 [cm3/molecule s] (T/298 K)2.75 e-9.54 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   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. 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]
300 7.32E-15
325 9.12E-15
350 1.12E-14
375 1.35E-14
400 1.62E-14
425 1.91E-14
450 2.23E-14
475 2.59E-14
500 2.99E-14
525 3.42E-14
550 3.88E-14
575 4.39E-14
600 4.93E-14
625 5.52E-14
650 6.15E-14
675 6.82E-14
700 7.54E-14