The photo-oxidation of i-C3H7CHO vapour

Desai, Jayant; Heicklen, Julian; Bahta, Abraha; Simonaitis, R.

doi:10.1016/0047-2670(86)85015-8

Cited by 15 publications

(12 citation statements)

References 51 publications

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“…Bimolecular reactions (cm 3 molecule À1 s À1 ). Quantification of the disappearance of TMA leads a global value of 0.60 AE 0.05 for the total quantum yield in good agreement with values derived for similar aldehydes by other workers, for example, 0.65 for propanal [35] and 0.63 for isobutanal [36]. On the other hand, the quantification of formaldehyde gives the primary quantum yield for the C-C scission (' a = 0.32) while the quantification of carbon monoxide gives the sum of (' b + ' c ) = 0.30.…”

Section: Photolysis and Quantum Yield At 254 Nmsupporting

confidence: 70%

Chlorine initiated photooxidation of (CH3)3CC(O)H in the presence of NO2 and photolysis at 254nm. Synthesis and thermal stability of (CH3)3CC(O)OONO2

Henao¹,

Argüello²,

Malanca³

2015

Journal of Photochemistry and Photobiology A: Chemistry

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Section: Photolysis and Quantum Yield At 254 Nmsupporting

confidence: 70%

Chlorine initiated photooxidation of (CH3)3CC(O)H in the presence of NO2 and photolysis at 254nm. Synthesis and thermal stability of (CH3)3CC(O)OONO2

Henao¹,

Argüello²,

Malanca³

2015

Journal of Photochemistry and Photobiology A: Chemistry

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“…They all show a similar dependence on total pressure. It should be noted however, that Desai et al (1986) and Atkinson et al (2003) reported substantially higher quantum yields for propanal and isobutanal.…”

Section: Pinonaldehydementioning

confidence: 91%

Alpha-pinene oxidation by OH: simulations of laboratory experiments

et al. 2004

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Abstract. This paper presents a state-of-the-art gas-phase mechanism for the degradation of α-pinene by OH and its validation by box model simulations of laboratory measurements. It is based on the near-explicit mechanisms for the oxidation of α-pinene and pinonaldehyde by OH proposed by Peeters and co-workers. The extensive set of α-pinene photooxidation experiments performed in presence as well as in absence of NO by Nozière et al. (1999a) is used to test the mechanism. The comparison of the calculated vs measured concentrations as a function of time shows that the levels of OH, NO, NO 2 and light are well reproduced in the model. Noting the large scatter in the experimental results as well as the difficulty to retrieve true product yields from concentrations data, a methodology is proposed for comparing the model and the data. The model succeeds in reproducing the average apparent yields of pinonaldehyde, acetone, total nitrates and total PANs in the experiments performed in presence of NO. In absence of NO, pinonaldehyde is fairly well reproduced, but acetone is largely underestimated.The dependence of the product yields on the concentration of NO and α-pinene is investigated, with a special attention on the influence of the multiple competitions of reactions affecting the peroxy radicals in the mechanism. We show that the main oxidation channels differ largely according to photochemical conditions. E.g. the pinonaldehyde yield is estimated to be about 10% in the remote atmosphere and up to 60% in very polluted areas. We stress the need for additional theoretical/laboratory work to unravel the chemistry of the primary products as well as the ozonolysis and nitrateinitiated oxidation of α-pinene.

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“…peroxy acetyl nitrate Atkinson et al (1999) a quantum yields are from Desai et al (1986); b this structure was also used for di substituted aldehydes on the α carbon; c quantum yields of the radical channel are from Zhu et al (1999), quantum yield for the Norrish type II reaction are from Moortgat et al (1999) for n-pentanal; d enols (>C=C(OH)−) produced by the Norrish type II reaction pathways are assumed to rearrange to the carbonyl form (>CH−CO−); e the more labile H is used to perform the Norrish II reaction if distinct H are available on the γ carbon; f dissociation occurs at the weakest CO−C bond. Bond energies are estimated using the Benson method (Benson, 1976); g total quantum yield based on 2-butanone values from Raber and Moortgat (1995); h this reaction is also used for −CH 2 −CO−C≡ structures; i average value of 3-pentanone and 2,4-dimethyl-3-pentanone; j this reaction is also used for >CH−CO−C≡ and ≡C−CO−C≡ structures; k branching ratios for the molecular and radical channel set to 0.7 and 0.3, respectively.…”

Section: Peroxy Radical Reactionsmentioning

confidence: 99%

Modelling the evolution of organic carbon during its gas-phase tropospheric oxidation: development of an explicit model based on a self generating approach

Aumont

Szopa²,

Madronich³

2005

Atmos. Chem. Phys.

291

287

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Abstract. Organic compounds emitted in the atmosphere are oxidized in complex reaction sequences that produce a myriad of intermediates. Although the cumulative importance of these organic intermediates is widely acknowledged, there is still a critical lack of information concerning the detailed composition of the highly functionalized secondary organics in the gas and condensed phases. The evaluation of their impacts on pollution episodes, climate, and the tropospheric oxidizing capacity requires modelling tools that track the identity and reactivity of organic carbon in the various phases down to the ultimate oxidation products, CO and CO 2 . However, a fully detailed representation of the atmospheric transformations of organic compounds involves a very large number of intermediate species, far in excess of the number that can be reasonably written manually. This paper describes (1) the development of a data processing tool to generate the explicit gas-phase oxidation schemes of acyclic hydrocarbons and their oxidation products under tropospheric conditions and (2) the protocol used to select the reaction products and the rate constants. Results are presented using the fully explicit oxidation schemes generated for two test species: n-heptane and isoprene. Comparisons with wellestablished mechanisms were performed to evaluate these generated schemes. Some preliminary results describing the gradual change of organic carbon during the oxidation of a given parent compound are presented.

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The photo-oxidation of i-C3H7CHO vapour

Cited by 15 publications

References 51 publications

Chlorine initiated photooxidation of (CH3)3CC(O)H in the presence of NO2 and photolysis at 254nm. Synthesis and thermal stability of (CH3)3CC(O)OONO2

Chlorine initiated photooxidation of (CH3)3CC(O)H in the presence of NO2 and photolysis at 254nm. Synthesis and thermal stability of (CH3)3CC(O)OONO2

Alpha-pinene oxidation by OH: simulations of laboratory experiments

Modelling the evolution of organic carbon during its gas-phase tropospheric oxidation: development of an explicit model based on a self generating approach

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