Temperature dependence of rate coefficients for the gas phase reaction of OH with 3-chloropropene. A theoretical and experimental study
| Autor: | Abdelwahid Mellouki, Pablo Marcelo Cometto, Mauro Gonzalez Vera, Mariela Aguilera Sammaritano, Glauco F. Bauerfeldt, Tatiane Nicola Tejero |
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| Přispěvatelé: | Instituto de Altos Estudios Espaciales 'Mario Gulich', Consejo Nacional de Investigaciones Científicas y Técnicas [Buenos Aires] (CONICET), Universidade Federal Rural do Rio de Janeiro (UFRRJ), Institut de Combustion, Aérothermique, Réactivité et Environnement (ICARE), Université d'Orléans (UO)-Centre National de la Recherche Scientifique (CNRS)-Institut des Sciences de l'Ingénierie et des Systèmes (INSIS) |
| Rok vydání: | 2020 |
| Předmět: |
gas phase reaction
Work (thermodynamics) Materials science Variational transition-state theory Arrhenius behavior General Physics and Astronomy Thermodynamics 02 engineering and technology Activation energy 010402 general chemistry 021001 nanoscience & nanotechnology Kinetic energy 01 natural sciences 7. Clean energy 0104 chemical sciences Gas phase [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry OH radical PLP-LIF allyl chloride Physical and Theoretical Chemistry [CHIM.OTHE]Chemical Sciences/Other 0210 nano-technology theoretical calculations |
| Zdroj: | Chemical Physics Letters Chemical Physics Letters, Elsevier, 2020, 755, pp.137757. ⟨10.1016/j.cplett.2020.137757⟩ |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2020.137757 |
| Popis: | International audience; 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. |
| Databáze: | OpenAIRE |
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