Jungkamp, Tim P. W. and Seinfeld, John H. (1996) The mechanism of methoxy radical oxidation: hydrogen abstraction versus trioxy radical formation. Chemical Physics Letters, 263 (3-4). pp. 371-378. ISSN 0009-2614. doi:10.1016/s0009-2614(96)01197-9. https://resolver.caltech.edu/CaltechAUTHORS:20230222-923022000.1
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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.
| Item Type: | Article | ||||||
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| 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. | ||||||
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| Issue or Number: | 3-4 | ||||||
| DOI: | 10.1016/s0009-2614(96)01197-9 | ||||||
| Record Number: | CaltechAUTHORS:20230222-923022000.1 | ||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20230222-923022000.1 | ||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||
| ID Code: | 119476 | ||||||
| Collection: | CaltechAUTHORS | ||||||
| Deposited By: | Tony Diaz | ||||||
| Deposited On: | 23 Feb 2023 00:06 | ||||||
| Last Modified: | 23 Feb 2023 00:06 |
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