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Accessibility information
Author(s):   Choi, Y.M.; Lin, M.C.
Title:   Kinetics and mechanisms for reactions of HNO with CH3 and C6H5 studied by quantum-chemical and statistical-theory calculations
Journal:   Inter. J. Chem. Kinet.
Volume:   37
Page(s):   261 - 274
Year:   2005
Reference type:   Journal article
Squib:   2005CHO/LIN261-274

Reaction:   Nitrosobenzene + Phenyl + HNO
Reaction order:   2
Temperature:   298 - 2500 K
Pressure:  1.01 bar
Rate expression:   1.17x10-7 [cm3/molecule s] (T/298 K)-1.01 e-80650 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   Reaction is evaluated by canonical variational transition state theory (CVTST) and use of a potential energy surface computed with ab initio methods.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
298 8.54E-22
300 1.05E-21
400 2.55E-18
500 2.60E-16
600 5.49E-15
700 4.73E-14
800 2.34E-13
900 7.98E-13
1000 2.11E-12
1100 4.62E-12
1200 8.83E-12
1300 1.52E-11
1400 2.40E-11
1500 3.55E-11
1600 4.98E-11
1700 6.70E-11
1800 8.68E-11
1900 1.09E-10
2000 1.34E-10
2100 1.60E-10
2200 1.89E-10
2300 2.19E-10
2400 2.50E-10
2500 2.82E-10