Theoretical kinetics of hydrogen abstraction and hydroperpxyl addition reactions of 3-hexene by hydroperoxyl radicals (PDF)
Release Time:2025-04-30
Hits:
- Date:
- 2025-04-30
- Title of Paper:
- Theoretical kinetics of hydrogen abstraction and hydroperpxyl addition reactions of 3-hexene by hydroperoxyl radicals (PDF)
- Journal:
- Fuel
- Summary:
- 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.
- Co-author:
- Jin W, Tang CW, Yang FY, Zhang YJ, Li JZ, Huang ZH
- Volume:
- 2020, 277, 118191
- Page Number:
- 118191
- Translation or Not:
- No
- Date of Publication:
- 2020-10-01