Gas-phase reactivity of acyclic α,β-unsaturated carbonyls towards ozone

Illmann, Jan Niklas; Patroescu-Klotz, Iulia; Wiesen, Peter

doi:10.1039/d0cp05881e

Cited by 5 publications

(2 citation statements)

References 53 publications

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“…As seen in Table 1, a very good agreement was found with the rate coefficients experimentally determined in previous studies [11,12] as well as with the predicted value according to a recently reported SAR [16] with discrepancies below 15%. To the best of our knowledge, our work includes the first determination of the rate coefficient of the T2P + O 3 reaction obtained in a flow system.…”

Section: Experimental Kinetic Studysupporting

confidence: 88%

Experimental and Theoretical Studies of Trans-2-Pentenal Atmospheric Ozonolysis

et al. 2022

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We investigated the kinetics, mechanism and secondary organic aerosols formation of the ozonolysis of trans-2-pentenal (T2P) using four different reactors with Fourier Transform InfraRed (FTIR) spectroscopy and Gas Chromatography (GC) techniques at T = 298 ± 2 K and 760 Torr in dry conditions. The rate coefficients and branching ratios were also evaluated using the canonical variational transition (CVT) state theory coupled with small curvature tunneling (CVT/SCT) in the range 278–350 K. The experimental rate coefficient at 298 K was (1.46 ± 0.17) × 10−18 cm3 molecule−1 s−1, in good agreement with the theoretical rate. The two primary carbonyls formation yields, glyoxal and propanal, were 57 ± 10% and 42 ± 12%, respectively, with OH scavenger compared to 38 ± 8% for glyoxal and 26 ± 5% for propanal without OH scavenger. Acetaldehyde and 2-hydroxypropanal were also identified and quantified with yields of 9 ± 3% and 5 ± 2%, respectively, in the presence of OH scavenger. For the OH production, an upper limit of 24% was estimated using mesitylene as OH tracer. Combining experimental and theoretical findings enabled the establishment of a chemical mechanism. Finally, the SOA formation was observed with mass yields of about 1.5%. This work provides additional information on the effect of the aldehyde functional group on the fragmentation of the primary ozonide.

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Section: Experimental Kinetic Studysupporting

confidence: 88%

Experimental and Theoretical Studies of Trans-2-Pentenal Atmospheric Ozonolysis

et al. 2022

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“…Considering the available kinetic data for the OH and O 3 reaction of MVK 19 (see ref. 20 for a list of available literature data on the MVK + O 3 rate coefficient) and EVK, 21,22 the ozonolysis reactions account for about 17% of the MVK and about 15% of the EVK daytime loss, respectively (for [OH] ≈ 1 × 10 6 cm −3 and [O 3 ] ≈ 35 ppbV). In an attempt to close the existing gaps in the α,β-unsaturated ketone ozonolysis mechanism, we studied in the present work the reaction of ozone with EVK, chosen as a model species for the title compounds.…”

Section: Introductionmentioning

confidence: 99%