Published December 13, 1996
| public
Journal Article
The mechanism of methoxy radical oxidation: hydrogen abstraction versus trioxy radical formation
- Creators
- Jungkamp, Tim P. W.
- Seinfeld, John H.
Abstract
The energetic profiles of the two possible pathways of formaldehyde and HO₂ radical formation in the oxidation of the methoxy radical CH₃O, i.e. (a) via H-abstraction or (b) as addition/elimination involving methyl trioxy radicals CH₃OOO as intermediates, were calculated using G2M(RCC) and CBS-QCI/APNO model chemistries. The 298 K barrier height for path (a) is found to be 11.5 (14.8) kcal/mol at G2M(RCC) level (CBS-QCI/APNO value in parentheses). Along path (b), the HO₂ elimination from cis-CH₃OOO is found to have a barrier of 1.3 (8.5) kcal/mol. Therefore, oxidation of CH₃O is likely to occur by forming the CH₃OOO intermediate rather than by H-abstraction.
Additional Information
This work was supported by U.S. Environmental Protection Agency, Center on Airborne Organics, under agreement R-819714-01-0. TPWJ gratefully acknowledges a Forschungstipendium der Deutschen Forschungsgemeinschaft.Additional details
- Eprint ID
- 119476
- Resolver ID
- CaltechAUTHORS:20230222-923022000.1
- R-819714-01-0
- Environmental Protection Agency (EPA)
- Deutsche Forschungsgemeinschaft (DFG)
- Created
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2023-02-23Created from EPrint's datestamp field
- Updated
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2023-02-23Created from EPrint's last_modified field