Atmospheric Reaction of Cl with 4‑Hydroxy-2-pentanone (4H2P): A Theoretical Study
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Date
2018-01-30
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Abstract
ABSTRACT: 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.