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Author(s):   Lee, J.; Bozzelli, J.W.
Title:   Thermochemical and kinetic analysis of the allyl radical with O2 reaction system
Journal:   Proc. Combust. Inst.
Volume:   30
Page(s):   1015 - 1022
Year:   2005
Reference type:   Journal article
Squib:   2005LEE/BOZ1015-1022

Reaction:   ·CH2CH=CH2 + O2CH2=CHCHO + ·OH
Reaction order:   2
Temperature:   298 - 2000 K
Pressure:  1.01 bar
Rate expression:   1.68x10-14 [cm3/molecule s] (T/298 K)1.81 e-7573 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   Reaction potential energy surface was studied using quantum chemistry, product pathways were analyzed, and rate constants were calculated using QRRK / master equation method. Rate constants were calculated for a wide range of temperatures; Arrhenius expressions for the pressure of 1 atm are given in a table in the Supplementary Data (online). The expression given for the current channel seems to be in error (misprint) because the corresponding 298 K value does not agree with that given in the Supplementary Data table (8.55E-05 cm3 mol-1 s-1).

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
298 7.90E-16
300 8.16E-16
400 2.93E-15
500 6.93E-15
600 1.31E-14
700 2.14E-14
800 3.21E-14
900 4.51E-14
1000 6.04E-14
1100 7.80E-14
1200 9.78E-14
1300 1.20E-13
1400 1.44E-13
1500 1.70E-13
1600 1.99E-13
1700 2.30E-13
1800 2.62E-13
1900 2.97E-13
2000 3.34E-13