NIST Chemical Kinetics Database

Author(s):   Tranter, R.S.; Klippenstein, S.J.; Harding, L.B.; Giri, B.R.; Yang, X.L.; Kiefer, J.H.
Title:   Experimental and Theoretical Investigation of the Self-Reaction of Phenyl Radicals
Journal:   J. Phys. Chem. A
Volume:   114
Page(s):   8240 - 8261
Year:   2010
Reference type:   Journal article
Squib:   2010TRA/KLI8240-8261

Reaction:   Iodobenzene → Phenyl + I
Reaction order:   1
Temperature:   1000 - 1900 K
Pressure:  2.93E-2 - 0.93 bar
Rate expression:   3.95x10¹⁶ [s^-1] (T/298 K)^-0.98 e^{-285020 [J/mole]/RT}
Category: Experiment
Data type:   RRK(M) extrapolation
Pressure dependence:   Rate constant is high pressure limit
Experimental procedure:   Shock tube
Excitation technique:   Thermal
Time resolution:   In real time
Analytical technique:   Laser schlieren
Comments:   The dissociation of phenyl iodide was observed with both time-of-flight mass spectrometry, TOF-MS, and laser schlieren, LS, diagnostics coupled to a diaphragmless shock tube for temperatures ranging from 1276 to 1853 K. The LS experiments were performed at pressures between 22 and 122 Torr (Kr bath gas), and the TOF-MS experiments were performed at pressures in the range 500-700 Torr (Ne bath gas). These observations are sensitive to both the dissociation of phenyl iodide and to the subsequent self-reaction of the phenyl radicals. The quoted expression is obtained from fit of a Gorin model RRKM calculations to LS data.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [s^-1]
1000	1.56E1
1050	7.62E1
1100	3.21E2
1150	1.19E3
1200	3.96E3
1250	1.19E4
1300	3.29E4
1350	8.43E4
1400	2.01E5
1450	4.53E5
1500	9.63E5
1550	1.95E6
1600	3.77E6
1650	7.00E6
1700	1.25E7
1750	2.17E7
1800	3.63E7
1850	5.92E7
1900	9.38E7