Theoretical kinetics of hydrogen abstraction and hydroperoxyl addition reactions of 3-hexene by hydroperoxyl radicals. (1st October 2020)

• Record Type: Journal Article
• Authors: Jin, Wu; Tang, Chaowei; Yang, Feiyu; Zhang, YingJia; Li, Jianzhong; Huang, Zuohua
• Is Part Of: Fuel. Volume 277(2020)
• Publication Date: 2020-10-01
• Subjects: 3-Hexene -- HȮ2 addition -- Transition state theory -- Rate coefficients; Fuel -- Periodicals; Coal -- Periodicals; Coal; Fuel; Periodicals; 662.6
• DOI: 10.1016/j.fuel.2020.118191
• Languages: English
• ISSNs: 0016-2361

Abstract

Graphical abstract: Abstract: The reaction kinetics of alkenes + hydroperoxyl (HȮ2 ) system is of importance to low/intermediate temperature chemistry of alkanes. This work is a follow up of our previous study on 3-hexene + ȮH [1 ], . The rate coefficients were determined using the canonical variational transition-state theory. Results revealed that the asymmetric geometry of the HȮ2 radical generated numerous reaction sub-channels. The rate coefficients, with a conservative uncertainty (factor of 5), were obtained to develop the detailed chemical mechanism of 3-hexene. Additionally, potential energy surface, minimum reaction path, adiabatic ground-state energy, and activation free Gibbs energy change (ΔG) calculations were also performed.