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Cercosporin-Photocatalyzed [4+1]- and [4+2]-Annulations of Azoalkenes Under Mild Conditions
Published on: July 17, 2020
Atmospheric Reaction of Cl with 4-Hydroxy-2-pentanone (4H2P): A Theoretical Study
S Rouichi1, S Samai1, A Ferhati1
1LCCE Laboratoire de Chimie et Chimie de l'Environnement, Faculté des Sciences, Département de Chimie, Université de Batna , 05000 Batna, Algeria.
Abstract:
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.
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