Browsing by Author "S. Rouichi"

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    Atmospheric Reaction of Cl with 4‑Hydroxy-2-pentanone (4H2P): A Theoretical Study
    (2018-01-30) S. Rouichi
    The kinetics and the mechanism of the reaction of 4-hydroxy-2- pentanone (4H2P) with Cl atom were investigated using quantum theoretical calculations. Density functional theory, CBS-QB3, and G3B3 methods are used to explore the reaction pathways. Rice−Ramsperger−Kassel−Marcus theory is employed to obtain rate constants of the reaction at atmospheric pressure and the temperature range 278−400 K. This study provides the first theoretical and kinetic determination of Cl rate constant for reactions with 4H2P over a large temperature range. The obtained rate constant 1.47 × 10−10 cm3 molecule−1 s−1 at 298 K is in reasonable agreement with those obtained for C4−C5 hydroxyketones both theoretically and experimentally. The results regarding the structure−reactivity relationship and the atmospheric implications are discussed.