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

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

doi:10.1021/jp0135353

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

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

^*此作品的通信作者

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4 引文斯高帕斯（Scopus）

摘要

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.

原文	English
頁（從 - 到）	2903-2907
頁數	5
期刊	Journal of Physical Chemistry A
卷	106
發行號	12
DOIs	https://doi.org/10.1021/jp0135353
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

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10.1021/jp0135353

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title = "An experimental and computational study of the thermal oxidation of C6H5NO by NO2",

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.",

keywords = "MOLECULAR WAVE-FUNCTIONS, UNIMOLECULAR DECOMPOSITION, RATE CONSTANTS, BENCHMARK CALCULATIONS",

author = "J. Park and Choi, {Y. M.} and Dyakov, {I. V.} and Ming-Chang Lin",

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T1 - An experimental and computational study of the thermal oxidation of C6H5NO by NO2

AU - Park, J.

AU - Choi, Y. M.

AU - Dyakov, I. V.

AU - Lin, Ming-Chang

PY - 2002/3/28

Y1 - 2002/3/28

N2 - 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.

AB - 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.

KW - MOLECULAR WAVE-FUNCTIONS

KW - UNIMOLECULAR DECOMPOSITION

KW - RATE CONSTANTS

KW - BENCHMARK CALCULATIONS

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SP - 2903

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

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T2 - The 2001 Technical Meeting of the Eastern States Section of the Combustion Institute

Y2 - 2 December 2001 through 5 December 2001

ER -

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

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