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- W1989966404 abstract "Potential energy surface for the reaction of hydroxyl radical (OH) with 3-fluoropropene (CH₂CHCH₂F) has been studied to evaluate the reaction mechanisms, possible products and rate constants. It has been shown that the CH₂CHCH₂F with OH reaction takes place via a barrierless addition/elimination and hydrogen abstraction mechanism. It is revealed for the first time that the initial step for the barrierless additional process involves a pre-reactive loosely bound complex (CR1) that is 1.60 kcal/mol below the energy of the reactants. Subsequently, the reaction bifurcates into two different pathways to form IM1 (CH₂CHOHCH₂F) and IM2 (CH₂OHCHCH₂F), which can decompose or isomerize to various products via complicated mechanisms. Variational transition state model and multichannel RRKM theory are employed to calculate the temperature-, pressure-dependent rate constants and branching ratios. At atmospheric pressure with He as bath gas, IM1 formed by collisional stabilization is dominated at T≤600 K; whereas the direct hydrogen abstraction leading to CH₂CHCHF and H₂O are the major products at temperatures between 600 and 3000 K, with estimated contribution of 72.9% at 1000 K. Furthermore, the predicted rate constants are in good agreement with the available experimental values." @default.
- W1989966404 created "2016-06-24" @default.
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- W1989966404 date "2014-03-01" @default.
- W1989966404 modified "2023-10-18" @default.
- W1989966404 title "Mechanism and kinetic study of 3-fluoropropene with hydroxyl radical reaction" @default.
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- W1989966404 doi "https://doi.org/10.1016/j.jmgm.2013.09.003" @default.
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