Theoretical Determination of the Rate Constant for OH Hydrogen Abstraction from Toluene
✍ Scribed by Uc, Víctor H.; Alvarez-Idaboy, J. Raúl; Galano, Annia; García-Cruz, Isidoro; Vivier-Bunge, Annik
- Book ID
- 120491558
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 155 KB
- Volume
- 110
- Category
- Article
- ISSN
- 1089-5639
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An important step in the initial oxidation of hydrocarbons at low to intermediate temperatures is the abstraction of H by hydroperoxyl radical (HO(2)). In this study, we calculate energy profiles for the sequence: reactant + HO(2) → [complex of reactants] → transition state → [complex of products] →
The rate constant for abstraction of hydrogen from isobutane by methyl radicals has been re-examined making use of new measurements at temperatures above 660 K. Most of the data over the temperature range 300-855 K can be accommodated by the following values for the rate constants for abstraction fr