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Author(s):   Seta, T.; Nakajima, M.; Miyoshi, A.
Title:   High-temperature reactions of OH radicals with benzene and toluene
Journal:   J. Phys. Chem. A
Volume:   110
Page(s):   5081 - 5090
Year:   2006
Reference type:   Journal article
Squib:   2006SET/NAK5081-5090

Reaction:   Toluene + ·OH → Products
Reaction order:   2
Temperature:   919 - 1481 K
Pressure:  1.09 - 1.82 bar
Rate expression:   8.9x10-11 [±2.9x10-11 cm3/molecule s] e-19700 [±2700 J/mole]/RT
Uncertainty:   1.2
Category:  Experiment
Data type:   Absolute value measured directly
Pressure dependence:   None reported
Experimental procedure:   Shock tube
Excitation technique:   Thermal
Time resolution:   In real time
Analytical technique:   Laser induced fluorescence
Comments:   Reported uncertainties are 2 sigma. Abstracted pressure range is approximate as not all data were reported.

OH radicals were generated by the thermal decomposition of HONO2 tert-butyl hydroperoxide and detected with pulsed laser induced fluorescence. Rate constants were derived by following the OH decays in the presence of the substrate.

The reaction mechanism was theoretically investigated with transition-state theory (TST) calculations based on quantum chemically predicted energetics.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
919 6.76E-12
950 7.35E-12
1000 8.33E-12
1050 9.32E-12
1100 1.03E-11
1150 1.13E-11
1200 1.24E-11
1250 1.34E-11
1300 1.44E-11
1350 1.54E-11
1400 1.64E-11
1450 1.74E-11
1481 1.80E-11