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

AGUILERA SAMMARITANO, MARIELA; GONZÁLEZ VERA, MAURO; COMETTO, PABLO MARCELO; TEJERO, TATIANE NICOLA; BAUERFELDT, GLAUCO F.; MELLOUKI, ABDELWAHID

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Año: 2020 vol. 755

0009-2614

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.