Temperature dependence of rate coefficients for the gas phase reaction of OH with 3-chloropropene. A theoretical and experimental study - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Chemical Physics Letters Année : 2020

Temperature dependence of rate coefficients for the gas phase reaction of OH with 3-chloropropene. A theoretical and experimental study

Résumé

This work studies the mechanism steps of the OH radical + 3-chloropropene gas phase reaction that could explain the apparent negative activation energy experimentally observed. A reinvestigation of the rate coefficients (k) temperature dependence, using a PLP-LIF technique, between 253 and 371 K, was performed to provide new data for kinetic parameters critical revisions. A canonical Variational Transition State Theory study was performed to obtain the k temperature dependence considering four additions and one H atom abstraction pathways. The theoretical results can explain the experimental Arrhenius behavior, being an OH addition channel not described in previous literature the main reaction pathway.
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hal-02912229 , version 1 (05-08-2020)

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Mariela Aguilera Sammaritano, Mauro González Vera, Pablo Marcelo Cometto, Tatiane Nicola Tejero, Glauco F. Bauerfeldt, et al.. Temperature dependence of rate coefficients for the gas phase reaction of OH with 3-chloropropene. A theoretical and experimental study. Chemical Physics Letters, 2020, 755, pp.137757. ⟨10.1016/j.cplett.2020.137757⟩. ⟨hal-02912229⟩
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