High-Pressure-Limit Rate Coefficients for HO2 Elimination Reactions of Hydroperoxyalkenylperoxy Radicals based on the Reaction Class Transition State Theory

XiaoHui Sun; ZhenYu Pei; ZeRong Li

doi:10.1021/acsomega.2c01811

High-Pressure-Limit Rate Coefficients for HO₂ Elimination Reactions of Hydroperoxyalkenylperoxy Radicals based on the Reaction Class Transition State Theory

ACS Omega. 2022 Jun 3;7(23):20020-20031. doi: 10.1021/acsomega.2c01811. eCollection 2022 Jun 14.

Authors

XiaoHui Sun^{1

2}, ZhenYu Pei¹, ZeRong Li²

Affiliations

¹ School of Energy Industry, Shanxi College of Technology, Shuozhou 036000, P. R. China.
² College of Chemistry, Sichuan University, Chengdu 610064, P. R. China.

Abstract

Thermokinetic parameters and transport parameters are of great importance to the combustion model and the reaction rate rules are of great importance to construct the combustion reaction mechanism for hydrocarbon fuels. The HO₂ elimination reaction class for hydroperoxyalkenylperoxy radicals is one of the key reaction classes for olefin, for which the rate coefficients are lacking. Therefore, the rate coefficients and rate rules of the HO₂ elimination reaction class for hydroperoxyalkenylperoxy radicals are studied in this work. The reaction class transition state theory (RC-TST) is used to calculate the rate coefficients. In addition, the HO₂ elimination reaction class of hydroperoxyalkenylperoxy radicals is divided into four subclasses depending upon the type of H-C_β bond that is broken in the reactant molecules, and the rate rules are calculated by taking the average of rate coefficients from a representative set of reactions in a subclass. The calculated kinetics data would be valuable for the construction of the combustion reaction mechanism for olefin.