Kinetics of the O + ICN reaction
Department of Chemistry and Biochemistry, P.O. Box 6050, North Dakota State University, Fargo, North Dakota 58108-6050, USA.The Journal of Physical Chemistry A (Impact Factor: 2.69). 05/2012; 116(20):4817-22. DOI: 10.1021/jp302555p
The kinetics of the O + ICN reaction was studied using a relative rate method, with O + C(2)H(2) as the competing reaction. Carbon monoxide products formed in the competing reaction and subsequent secondary chemistry were detected as a function of reagent ICN pressure to obtain total rate constants for the O + ICN reaction. Analysis of the experimental data yields rate constants of k(1) = (3.7 ± 1.0 to 26.2 ± 4.0) × 10(-14) cm(3) molecule(-1) s(-1) over the total pressure range 1.5-9.5 Torr. Product channel NCO + I, the only bimolecular exothermic channel of the reaction, was investigated by detection of N(2)O in the presence of NO and found to be insignificant. An ab initio calculation of the potential energy surface (PES) of the reaction at the CCSD(T)/CEP-31G//DFT-B3LYP/CEP-31G level of theory was also performed. The pathways leading to bimolecular product channels are kinetically unfavorable. Formation and subsequent stabilization of an ICNO adduct species appears to dominate the reaction, in agreement with the experimentally observed pressure dependent rate constants.
- The Journal of Physical Chemistry 02/1968; 72(2):743-744. DOI:10.1021/j100848a062 · 2.78 Impact Factor
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ABSTRACT: The reaction of the CN radical with O(2) was studied using infrared diode laser absorption spectroscopy. Detection of NO and secondary N(2)O products was used to directly measure the product branching ratio. After consideration of possible secondary chemistry and comparison to kinetic modeling simulations, the branching ratio of the CN + O(2) reaction into the NO + CO channel was determined to be phi (NO + CO) = 0.20 +/- 0.02, with little or no temperature dependence over the range 296-475 K.The Journal of Physical Chemistry A 05/2009; 113(15):3523-7. DOI:10.1021/jp811364k · 2.69 Impact Factor
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ABSTRACT: The absolute rate coefficients of three of the most important C2H-removal reactions in hydrocarbon flames, C2H + O-2 --> products (r1), C2H + C2H2 --> products (r2), C2H + H2O --> products (r3), have been measured over the temperature range 295 < T < 450 K by a laser photodissociation/chemiluminescence (LPD/CL) technique. Ethynyl radicals were generated by 193 nm excimer laser photolysis of C2H2, and their real-time pseudo-first-order decay was monitored by the CH(A(2) Delta-->X(2) Pi) chemiluminescence resulting from their reaction with O-2, present in a high and constant concentration. It was ascertained that in the experimental conditions of the decay experiments, at a pressure of 10 Torr He, the C2H radicals were electronically and vibrationally relaxed. The results for the first two reactions can be expressed by the Arrhenius relations k(1) = (1.9 +/- 0.1) x 10(-11) exp[(+160+/-15)/T(K)] and k(2) = (1.3 +/- 0.2) x 10(-10) exp[0+/-10)/(K)] cm(3) molecule(-1) s(-1), in close agreement with the more recent literature data. For reaction r3, which was investigated for the first time, our data can be fitted to the expression k(3) = (1.9 +/- 0.2) x 10(-11) exp[(-200+/-30)/T(K)] cm(3) molecule(-1) s(-1). The reaction between C2H + H2O appears to be quite fast and should therefore be incorporated in hydrocarbon combustion models.The Journal of Physical Chemistry 11/1995; 99(44). DOI:10.1021/j100044a013 · 2.78 Impact Factor
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