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Author(s):   Kunioshi, N.; Touda, M.; Fukutani, S.
Title:   Computational Study on the Formation of Five-Membered Rings in PAH Through Reaction with O2
Journal:   Combust. Flame
Volume:   128
Page(s):   292 - 300
Year:   2002
Reference type:   Journal article
Squib:   2002KUN/TOU292-300

Reaction:   Phenyl + O2C6H5O +
Reaction order:   2
Temperature:   298 - 3000 K
Rate expression:   1.04x10-14 [cm3/molecule s] (T/298 K)2.73 e-156000 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is high pressure limit

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
298 4.70E-42
300 7.29E-42
400 9.87E-35
500 2.15E-30
600 1.84E-27
700 2.44E-25
800 1.00E-23
900 1.87E-22
1000 2.01E-21
1100 1.44E-20
1200 7.54E-20
1300 3.12E-19
1400 1.07E-18
1500 3.16E-18
1600 8.24E-18
1700 1.94E-17
1800 4.18E-17
1900 8.39E-17
2000 1.58E-16
2100 2.83E-16
2200 4.82E-16
2300 7.88E-16
2400 1.24E-15
2500 1.90E-15
2600 2.82E-15
2700 4.09E-15
2800 5.78E-15
2900 8.02E-15
3000 1.09E-14