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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Kinetics and Mechanism for Formation of Enols in Reaction of ydroxide Radical with Propene
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Kinetics and Mechanism for Formation of Enols in Reaction of ydroxide Radical with Propene

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Recently, enols have been found to be the common intermediates in hydrocarbon combustion flames (Taatjes et al. Science 2005, 308, 1887), but the knowledge of kinetic properties for such species in combustion flames is rare. Therefore in this work, particular attention is paid to the formation of enols in combustion flames.Starting with HO and propene (CH3CHdCH2), the reaction mechanism involving eight product channels has been investigated systematically. It is revealed that the electrophilic addition of OH to the double bond of CH3CHdCH2 is unselective and the chemically activated adducts, CH3CHOHdCH2 and CH3CHdCH2OH,may undergo dissociation in competition with H-abstractions. The kinetics and product branching ratios ofthe HO and propene reaction have been evaluated in the temperature range of 200-3000 K by Variflex code,based on the weak collision master equation/microcanonical variational RRKM theory. Available experimentalkinetic data can be quantitatively reproduced by this study, with a minor adjustment (1.0 kcal/mol) of the OH central addition barrier. From the theoretical calculations with multiple reflection correction included, the total rate constant is fitted to kt ) 6.07 10-5T-2.54 exp(108/T) cm3 molecule-1 s-1 in the range of 200-800 K and kt ) 7.11 10-23T3.38 exp(-1097/T) cm3 molecule-1 s-1 in the range of 800-3000 K, which are in close agreement with experimental data. The branching ratios of enol channels are consistent with the observation in low-pressure flames and hence the reaction mechanisms presented here provide valuable descriptions of enol formations in hydrocarbon combustion chemistry.

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