Multipath kinetics of the reaction of OH radical with 1-pentene

Tatiane Nicola Tejero,Glauco Favilla Bauerfeldt,Martin A Iglesias-Arteaga

doi:10.24820/ark.5550190.p011.104

Tatiane Nicola Tejero, Glauco Favilla Bauerfeldt + Show 1 more

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https://doi.org/10.24820/ark.5550190.p011.104

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Abstract

Multipath kinetics of the reaction of OH radical with 1-pentene

Highlights

Hydroxyl (OH) radicals are the most important oxidant species, from the Atmospheric Chemistry point of view, for the chemical removal of pollutants, from either anthropogenic or biogenic sources, during daytime
The reaction is suggested to be governed by the addition mechanism, which takes into account the reversible formation of a -type prebarrier complex ( -PC), followed by the addition steps, which can lead to different products, considering the addition of the OH radical to each carbon atom at the double bond
Rate coefficients for the 1-pentene + OH reactions have been predicted in good agreement with experimental results, which suggest a good performance of the theoretical methods adopted

Summary

Introduction

Hydroxyl (OH) radicals are the most important oxidant species, from the Atmospheric Chemistry point of view, for the chemical removal of pollutants, from either anthropogenic or biogenic sources, during daytime. Unsaturated volatile organic compounds are included in this group of pollutants and, especially the alkenes + OH reaction have received great attention since the 1970 decade.[1,2] From the kinetics point of view, rate coefficients are shown to follow negative temperature dependence, with a non-Arrhenius behaviour. The reaction is suggested to be governed by the addition mechanism, which takes into account the reversible formation of a -type prebarrier complex ( -PC), followed by the addition steps, which can lead to different products, considering the addition of the OH radical to each carbon atom at the double bond. The saddle points are generally located along the reaction path below the isolated reactants, with negative or with very small positive relative energy values. The reaction profile justifies the non-Arrhenius behaviour.[3] This mechanism is generalized in the following equations:

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