Atmospheric Oxidation Pathways of Acetic Acid

Rosado-Reyes, Claudette M.; Francisco, Joseph S.

doi:10.1021/jp0567974

Cited by 51 publications

(66 citation statements)

References 68 publications

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“…Finally, we note that the non-negligible glyoxylic acid yield we have found in our experiments is in line with the recent theoretical study of Rosado-Reyes and Francisco [26] confirming their conclusion, that glyoxylic acid should be a significant organic by-product in the atmospheric oxidation of acetic acid.…”

Section: Resultssupporting

confidence: 93%

Kinetics of the •OH-radical initiated reactions of acetic acid and its deuterated isomers

Szabó

Tarmoul

Tomás

et al. 2009

React Kinet Catal Lett

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Kinetics of the • OH-initiated reactions of acetic acid and its deuterated isomers have been investigated performing simulation chamber experiments at T = 300 ± 2 K. The following rate constant values have been obtained (± 1σ, in cm 3 molecule -1 s -1 ): k 1 (CH 3 C(O)OH + • OH) = (6.3 ± 0.9) × 10 -13 , k 2 (CH 3 C(O)OD + • OH) = (1.5 ± 0.3) × 10 -13 , k 3 (CD 3 C(O)OH + • OH) = (6.3 ± 0.9) × 10 -13 , and k 4 (CD 3 C(O)OD + • OH) = (0.90 ± 0.1) × 10 -13 . This study presents the first data on k 2 (CH 3 C(O)OD + • OH). Glyoxylic acid has been detected among the products confirming the fate of the • CH 2 C(O)OH radical as suggested by recent theoretical studies.

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Section: Resultssupporting

confidence: 93%

Kinetics of the •OH-radical initiated reactions of acetic acid and its deuterated isomers

Szabó

Tarmoul

Tomás

et al. 2009

React Kinet Catal Lett

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“…The fate of the produced CH 3 CO(OH)CH 3 radical from the OH addition pathway consists of releasing a methyl radical to form acetic acid [CH 3 C(O)OH]. The atmospheric degradation mechanism of acetic acid has been previously explored in extensive detail by Rosado‐Reyes and Francisco [2006]. By ab initio molecular orbital calculations it was shown that the acetic acid atmospheric degradation produces glyoxilic acid and carbonic acid as stable intermediates.…”

Section: Resultsmentioning

confidence: 99%

Atmospheric oxidation pathways of propane and its by‐products: Acetone, acetaldehyde, and propionaldehyde

Rosado-Reyes¹,

Francisco²

2007

J. Geophys. Res.

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[1] Propane (C 3 H 8 ) is one of the most abundant nonmethane hydrocarbons in the atmosphere. It is a fuel widely used, derived from petroleum products during oil and natural gas processing. It can be oxidized in the atmosphere via its reactions with hydroxyl (OH) radicals and chlorine (Cl) atoms and serves as an indicator for the presence of such oxidants. During the atmospheric degradation of propane, various carbonyl compounds are formed, with acetone, acetaldehyde, and propionaldehyde among the most prominent. Carbonyl compounds are relevant because of their toxicity and ability to produce free radicals by photolysis that give rise to stable products, thus providing valuable information about atmospheric oxidation processes. The exact mechanisms of the oxidation pathways of propane have not been properly characterized, although several speculations have been made that determine the oxidation products. The present study investigates the oxidation mechanism of propane, acetone, acetaldehyde, and propionaldehyde by ab inito molecular orbital methods. Detailed pathways leading to experimentally observed products are presented. Equilibrium geometries and energetics, as well as vibrational frequencies of species, transition states, and prereactive complexes are determined at the QCISD(T)/6-311G(2df,2p)//MP2(full)/6-31G(d).Citation: Rosado-Reyes, C. M., and J. S. Francisco (2007), Atmospheric oxidation pathways of propane and its by-products: Acetone, acetaldehyde, and propionaldehyde,

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“…Besides, ab initio calculations underlined that the main degradation pathway with the hydroxyl radicals was the abstraction of the acidic hydrogen, at the carboxylic acid side. The hydrogen abstraction resulted in the corresponding radical which may decompose into CO 2 and the CH 3 radical [79].…”

Section: Fig 11mentioning

confidence: 99%

Effects of ZnO quantum dots on the photostability of acrylate photopolymers used as recording materials

Goourey

Wong-Wah-Chung

Balan

et al. 2018

Polymer Degradation and Stability

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ZnO quantum dots, QDs (5 nm diameter) by their photogenerated charge carriers clearly influence the degradation of the acrylate host matrix, under conditions simulating solar light.As a result, QDs undergo a partial quenching of their fluorescence. To rationalize this influence, the investigation requires understanding the photochemical behavior of the acrylate photopolymer (carrier of ester and ether groups) in the absence of nanofiller. The matrix undergoes simultaneously a post-polymerization and photooxidative degradation. Infrared analysis and headspace gas chromatography coupled with mass spectrometry reveal that the main volatile organic compounds result from the oxidation of the ether groups, supposed to be the primary sites of degradation.The nanofiller increases the rate of degradation. Also, the concentration of the volatile organic compounds is all the more important as the doping percentage increases. However, the photostability of ZnO/polymer material strongly depends on the size of the nanoparticles.Whereas ZnO QDs display a photocatalytic effect, nanoparticles with a bigger size (10-30 nm) exhibit an unexpected UV-screening effect.

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Atmospheric Oxidation Pathways of Acetic Acid

Cited by 51 publications

References 68 publications

Kinetics of the •OH-radical initiated reactions of acetic acid and its deuterated isomers

Kinetics of the •OH-radical initiated reactions of acetic acid and its deuterated isomers

Atmospheric oxidation pathways of propane and its by‐products: Acetone, acetaldehyde, and propionaldehyde

Effects of ZnO quantum dots on the photostability of acrylate photopolymers used as recording materials

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