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Theoretical kinetics of hydrogen abstraction and hydroperoxyl addition reactions of 3-hexene by hydroperoxyl radicals.
- Source :
-
Fuel . Oct2020, Vol. 277, pN.PAG-N.PAG. 1p. - Publication Year :
- 2020
-
Abstract
- The reaction kinetics of alkenes + hydroperoxyl (HȮ 2) 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 HȮ 2 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00162361
- Volume :
- 277
- Database :
- Academic Search Index
- Journal :
- Fuel
- Publication Type :
- Academic Journal
- Accession number :
- 143767412
- Full Text :
- https://doi.org/10.1016/j.fuel.2020.118191