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Author(s):   Kislov, V.V.; Mebel, A.M.; Aguilera-Iparraguirre, J.; Green, W.H.
Title:   Reaction of Phenyl Radical with Propylene as a Possible Source of Indene and Other Polycyclic Aromatic Hydrocarbons: An Ab Initio/RRKM-ME Study
Journal:   J. Phys. Chem. A
Volume:   116
Page(s):   4176 - 4191
Year:   2012
Reference type:   Journal article
Squib:   2012KIS/MEB4176-4191

Reaction:   CH3CH=CH2 + PhenylBenzene + CH3CH=C(·)H
Reaction order:   2
Temperature:   300 - 3000 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction. Rate constants were calculated for a wide range of temperatures; however, no Arrhenius expression is given for the k(T) dependence. Instead, rate constants for individual temperatures are presented in a tabular format.

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