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The mechanism of methoxy radical oxidation: hydrogen abstraction versus trioxy radical formation

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.

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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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Seinfeld, John H.0000-0003-1344-4068
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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Environmental Protection Agency (EPA)R-819714-01-0
Deutsche Forschungsgemeinschaft (DFG)UNSPECIFIED
Issue or Number:3-4
Record Number:CaltechAUTHORS:20230222-923022000.1
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:119476
Deposited By: Tony Diaz
Deposited On:23 Feb 2023 00:06
Last Modified:23 Feb 2023 00:06

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