Atmospheric Reaction of Cl with 4‑Hydroxy-2-pentanone (4H2P): A Theoretical Study
| dc.contributor.author | salima Samai, | |
| dc.date.accessioned | 2024-02-19T08:08:34Z | |
| dc.date.available | 2024-02-19T08:08:34Z | |
| dc.date.issued | 2018-01-30 | |
| dc.description.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. | |
| dc.identifier.uri | http://dspace.univ-khenchela.dz:4000/handle/123456789/1549 | |
| dc.language.iso | en | |
| dc.title | Atmospheric Reaction of Cl with 4‑Hydroxy-2-pentanone (4H2P): A Theoretical Study | |
| dc.type | Article |
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