The kinetics and mechanism for the thermal oxidation of nitrosobenzene by nitrogen dioxide have been studied experimentally by pyrolysis/Fourier transform infrared spectrometry and computationally by hybrid density functional theory calculations. The experimental data measured in the temperature range 373-473 K gave rise to the bimolecular rate constant for the direct O-exchange reaction, C6H5NO + NO2 → C6H5NO2 + NO, k1 = (9.62 ± 0.35) × 1010 exp[-(6500 ± 144)/T] cm3 mol-1 s-1, which can be satisfactorily accounted for by the transition-state theory with the energy barrier, E1 0 = 10.0 ± 0.3 kcal mol-1 at 0 K.
|頁（從 - 到）||2903-2907|
|期刊||Journal of Physical Chemistry A|
|出版狀態||Published - 28 3月 2002|
|事件||The 2001 Technical Meeting of the Eastern States Section of the Combustion Institute - Hilton Head, SC, United States|
持續時間: 2 12月 2001 → 5 12月 2001