Browsing by Author "Mahmoud, M.A.M."

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    Atmospheric Oxidation of Methyl Propanoate by the OH radical
    (Springer, 2018-12-12) Mahmoud, M.A.M.; El-Demerdash, S.H.; El-Gogary, T.M.; El-Nahas, A.M.
    Atmospheric oxidation of methyl propanoate (MP) by the OH radical has been performed using density functional theory (BMK, BBIK) and ab initio (MP2, CBS-QB3) calculations. The thermodynamic and kinetic parameters are calculated. Three channels have been discussed. These reactions occur through low energy barriers of 3.2–4.3 kcal/mol. The energy barriers increase in the order α < μ < β at CBS–QB3. However, BMK shows slightly different order. Rate constants and branching ratios reveal that the H-abstraction from Cα is as the dominant reaction over the whole temperature range of 200–300 K, with a competition from Cβ channel at lower temperature. The BB1K data reproduce the available experimental rate constant.