Theoretical and experimental study of the OH radical with 3‐bromopropene gas phase reaction rate coefficients temperature dependence

Journal of Physical Organic Chemistry(2023)

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摘要
In this work, the rate-determining steps of the OH radical + 3-bromopropene gas phase reaction were studied, which could explain for the possible negative activation energy observed in experiments. To obtain new kinetic parameters and data for critical revisions, a reinvestigation of the rate coefficient (k) and its temperature dependence was carried out using the PLP-LIF technique, in the 254- to 371-K range. Moreover, quantum-mechanical and canonical variational transition state theory calculations were performed, taking into consideration four OH addition and two & beta;-hydrogen atom abstraction reaction channels. The proposed kinetic model fits to the observed experimental Arrhenius behavior, and three not negligible reaction pathways are described for the first time.
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关键词
allyl bromide,gas phase reaction,OH radical,PLP‐LIF,theoretical calculations
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