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

Abstract

AbstractIn 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 β‐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.