An experimental and theoretical study on the kinetics of the reaction between 4-hydroxy-3-hexanone CH3CH2C(O)CH(OH)CH2CH3 and OH radicals

Abstract : Experimental and theoretical rate coefficients are determined for the first time for the reaction of 4-hydroxy-3-hexanone (CH3CH2C(O)CH(OH)CH2CH3) with OH radicals as a function of temperature. Experimental studies were carried out using two techniques. Absolute rate coefficients were measured using a cryogenically cooled cell coupled to the pulsed laser photolysis-laser-induced fluorescence technique with temperature and pressure ranges of 280-365 K and 5-80 Torr, respectively. Relative values of the studied reaction were measured under atmospheric pressure in the range of 298-354 K by using a simulation chamber coupled to a FT-IR spectrometer. In addition, the reaction of 4H3H with OH radicals was studied theoretically by using the density functional theory method over the range of 278-350 K. Results show that H-atom abstraction occurs more favorably from the C-H bound adjacent to the hydroxyl group with small barrier height. Theoretical rate coefficients are in good agreement with the experimental data. A slight negative temperature dependence was observed in both theoretical and experimental works. Overall, the results are deliberated in terms of structure-reactivity relationship and atmospheric implications.
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01833208
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Submitted on : Monday, July 9, 2018 - 2:34:24 PM
Last modification on : Thursday, September 20, 2018 - 9:28:57 AM

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Gisèle El Dib, Basheer Aazaad, Senthilkumar Lakshmipathi, Helene Laversin, Estelle Roth, et al.. An experimental and theoretical study on the kinetics of the reaction between 4-hydroxy-3-hexanone CH3CH2C(O)CH(OH)CH2CH3 and OH radicals. International Journal of Chemical Kinetics, Wiley, 2018, 50 (8), pp.556-567. ⟨10.1002/kin.21181⟩. ⟨hal-01833208⟩

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