Quantum-Chemical Study of Intermolecular Hydrogen-Atom Transfers in the Interaction of HO2 and CH3O2 Radicals with Ethylene
Abstract
Abstract Computational methods of quantum chemistry were used to study the reactions of intermolecular transitions of hydrogen atoms in the reaction systems C 2 H 4 + HO 2 and C 2 H 4 + CH 3 O 2 . The enthalpies of these reactions were calculated, the transition states were identified, and the reaction potential barriers were determined. It was established that the abstraction of an H atom from ethylene in the C 2 H 4 + HO 2 and C 2 H 4 + CH 3 O 2 systems requires the same activation energy, 27.6 kcal/mol, while the reaction enthalpies are 23.8 and 24.7 kcal/mol, respectively. It was shown that pre- and post-reaction van der Waals complexes are formed in this case, and their structures were determined. The enthalpies of 6.7 and 36.1 kcal/mol were determined for the reactions of H atom abstraction by ethylene from HO 2 and CH 3 O 2 , respectively.
Fields of Study & Subjects
Atmospheric chemistry and aerosols
Advanced Chemical Physics Studies
Advanced Combustion Engine Technologies
Publication details
- Journal / source
- Journal of Contemporary Physics (Armenian Academy of Sciences)
- Publisher
- Pleiades Publishing Ltd
- Volume
- 61
- Issue
- 1
- Pages
- 122–126
- Publication date
- 1 March 2026
- Language
- EN