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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 + Phenyl2,3-Dihydroindene +
Reaction order:   2
Temperature:   300 - 3000 K
Pressure:  1.01E-2 - 10.13 bar
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated for wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Rate constants for individual temperatures and pressures are presented in a tabular format. No Arrhenius expressions are given.

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