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Author(s):   Kislov, V.V.; Mebel, A.M.
Title:   Ab Initio/RRKM-ME Study on the Mechanism and Kinetics of the Reaction of Phenyl Radical with 1,2-Butadiene
Journal:   J. Phys. Chem. A
Volume:   114
Page(s):   7682 - 7692
Year:   2010
Reference type:   Journal article
Squib:   2010KIS/MEB7682-7692

Reaction:   1,2-butadiene + Phenyl2-Phenyl-1,3-butadiene +
Reaction order:   2
Temperature:   300 - 900 K
Pressure:  1.01 bar
Rate expression:   1.39x10-24 [cm3/molecule s] (T/298 K)18.52 e18117 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory, RRKM, and master equation.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 2.24E-21
350 1.38E-20
400 7.51E-20
450 3.63E-19
500 1.57E-18
550 6.19E-18
600 2.23E-17
650 7.43E-17
700 2.31E-16
750 6.72E-16
800 1.85E-15
850 4.85E-15
900 1.21E-14