Theoretical study of the initial products of the atmospheric oxidation of hydrocarbons

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Abstract
The initial products of the tropospheric oxidation of a representative mixture of hydrocarbons have been studied theoretically, using a detailed chemical mechanism involving 26 alkanes (C1–C8), alkenes (ethylene, propylene), aromatic hydrocarbons (benzene, toluene, o‐, m‐, and p‐xylenes), and two terpenes (isoprene, α‐pinene). For an NOx‐rich atmosphere the oxidation of the alkanes in the mixture leads to three main classes of initial products: aldehydes (34%), ketones (45%), and alkyl nitrates (21%). Both the γ‐hydroxy‐aldehydes (19%) and the γ‐hydroxy‐ketones (19% of all alkane initial products) are major products. For NOx‐free conditions the major products of the alkane oxidation are expected to be the alkyl hydroperoxides. For NOx‐rich conditions the aldehydes dominate the alkene oxidation products (80%), with smaller amounts of α‐hydroxy‐carbonyl compounds (9%) and organic acids (4%). The major products of the aromatic hydrocarbons in the mixture are α‐dicarbonyls (24%), unsaturated γ‐ dicarbonyls (22%), phenols (y determinations in the troposphere by Fahey et al. (1986).

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