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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:   fulvallenyl + C2H2 → cyc-CH=CHCH=CHC(=C=CHCH=CH·)
Reaction order:   2
Temperature:   300 - 3000 K
Rate expression:   2.77x10-13 [cm3/molecule s] (T/298 K)2.28 e-70447 [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) [cm3/molecule s]
300 1.53E-25
400 3.42E-22
500 3.93E-20
600 1.00E-18
700 1.07E-17
800 6.60E-17
900 2.80E-16
1000 9.12E-16
1100 2.45E-15
1200 5.67E-15
1300 1.17E-14
1400 2.21E-14
1500 3.87E-14
1600 6.38E-14
1700 1.00E-13
1800 1.50E-13
1900 2.18E-13
2000 3.06E-13
2100 4.18E-13
2200 5.58E-13
2300 7.30E-13
2400 9.38E-13
2500 1.19E-12
2600 1.48E-12
2700 1.82E-12
2800 2.21E-12
2900 2.65E-12
3000 3.16E-12