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Author(s):   Wang, B.Y.; Tan, N.X.; Yao, Q.; Li, Z.R.; Li, X.Y.
Title:   Accurate Calculation of the Reaction Barriers and Rate Constants of the Pyrolysis of Alkyl Radicals in the beta Position Using the Isodesmic Reaction Method
Journal:   Acta Phys. Chim. Sin.
Volume:   28
Page(s):   2824 - 2830
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012WAN/TAN2824-2830

Reaction:   (CH3)2CHCH(·)CH3CH3CH=CHCH3 + ·CH3
Reaction order:   1
Temperature:   500 - 2000 K
Rate expression:   2.42x1013 [s-1] (T/298 K)0.78 e-127000 [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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
500 1.96E0
600 3.67E2
700 1.57E4
800 2.66E5
900 2.44E6
1000 1.44E7
1100 6.24E7
1200 2.12E8
1300 6.02E8
1400 1.48E9
1500 3.22E9
1600 6.40E9
1700 1.18E10
1800 2.03E10
1900 3.31E10
2000 5.14E10