An experimental and computational study of the thermal oxidation of C6H5NO by NO2

J. Park, Y. M. Choi, I. V. Dyakov, Ming-Chang Lin*

*Corresponding author for this work

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)2903-2907
Number of pages5
JournalJournal of Physical Chemistry A
Volume106
Issue number12
DOIs
StatePublished - 28 Mar 2002
EventThe 2001 Technical Meeting of the Eastern States Section of the Combustion Institute - Hilton Head, SC, United States
Duration: 2 Dec 20015 Dec 2001

Keywords

  • MOLECULAR WAVE-FUNCTIONS
  • UNIMOLECULAR DECOMPOSITION
  • RATE CONSTANTS
  • BENCHMARK CALCULATIONS

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