salima Samai,2024-02-192024-02-192018-01-30http://dspace.univ-khenchela.dz:4000/handle/123456789/1549ABSTRACT: The kinetics and the mechanism of the reaction of 4-hydroxy-2pentanone (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 × 10cm molecule 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.enArticle