Skip to Main content Skip to Navigation
Journal articles

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

Abstract : 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.
Document type :
Journal articles
Complete list of metadata

Cited literature [43 references]  Display  Hide  Download

https://hal.archives-ouvertes.fr/hal-02912229
Contributor : Abdelwahid Mellouki <>
Submitted on : Wednesday, August 5, 2020 - 2:52:04 PM
Last modification on : Thursday, August 6, 2020 - 3:52:16 AM
Long-term archiving on: : Monday, November 30, 2020 - 2:55:51 PM

Files

Sammaritano et al.pdf
Files produced by the author(s)

Identifiers

Collections

Citation

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, Elsevier, 2020, 755, pp.137757. ⟨10.1016/j.cplett.2020.137757⟩. ⟨hal-02912229⟩

Share

Metrics

Record views

46

Files downloads

85