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Author(s):   Matsugi, A.; Miyoshi, A.
Title:   Reactions of o-benzyne with propargyl and benzyl radicals: potential sources of polycyclic aromatic hydrocarbons in combustion
Journal:   Phys. Chem. Chem. Phys.
Volume:   14
Page(s):   9722 - 9728
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012MAT/MIY9722-9728

Reaction:   o-C6H4 + CH2C≡CH → fulvallenyl + C2H2
Reaction order:   2
Temperature:   1000 - 3000 K
Pressure:  1.01 bar
Rate expression:   5.55x103 [cm3/molecule s] (T/298 K)-11.10 e-259302 [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 reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Modified Arrhenius expressions are presented for individual pressures (10 Torr - 100 atm). The quoted expression is for 1 atm.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
1000 2.32E-16
1100 1.37E-15
1200 5.54E-15
1300 1.68E-14
1400 4.10E-14
1500 8.42E-14
1600 1.51E-13
1700 2.42E-13
1800 3.56E-13
1900 4.86E-13
2000 6.25E-13
2100 7.65E-13
2200 8.96E-13
2300 1.01E-12
2400 1.11E-12
2500 1.19E-12
2600 1.24E-12
2700 1.27E-12
2800 1.29E-12
2900 1.28E-12
3000 1.26E-12