Kinetics of the reaction of HO2 with CH3C(O)O2 in the temperature range 253–368 K

Moortgat, G. K.; Veyret, B.; Lesclaux, R.

doi:10.1016/0009-2614(89)87624-9

Cited by 104 publications

(102 citation statements)

References 6 publications

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“…This work fitted k (R5) 0.38 ± 0.08 0.12 ± 0.02 0.50 ± 0.08 3.1 ± 0.3 2.1 b 0.37 ± 0.10 0.12 ± 0.04 0.51 ± 0.12 3.2 ± 0.2 2.4 ± 0.4 Groß et al (2014b) 0.23 ± 0.12 0.16 ± 0.08 0.61 ± 0.09 1.44 2.1 ± 0.4 Dillon and Crowley (2008) --0.50 ± 0.20 -1.4 ± 0.5 Jenkin et al (2007) 0.38 ± 0.13 0.12 ± 0.04 0.43 ± 0.10 3.16 ± 0.48 (1.4 c ) Le Crâne et al (2006) -0.20 ± 0.01 < 0.1 -1.50 ± 0.08 Hasson et al (2004) 0.40 ± 0.16 0.20 ± 0.08 0.40 ± 0.16 2.00 ± 0.57 2.2 Tomas et al (2001) -0.20 ± 0.02 --1.51 ± 0.07 Crawford et al (1999) (0.72) c 0.12 ± 0.04 -7.3 (2.6) d 4.4 ± 1.6 Horie and Moortgat (1992) ---2.7 - Moortgat et al (1989) -0.33 ± 0.07 --1.3 ± 0.3 Niki et al (1985) ∼ 0.75 ∼ 0.25 -∼ 3 -IUPAC (Atkinson et al, 2006) Crawford et al (1999) corrected for erroneous absorption cross section for CH 3 C(O)OOH by Orlando et al (2000).…”

Section: Secondary Oh Productionmentioning

confidence: 99%

“…Previous measurements of k (R5) by Moortgat et al (1989), Crawford et al (1999), Tomas et al (2001) and Le Crâne et al (2006) required measurements of RO 2 by UV absorption spectroscopy. The convoluted UV signal was fit using predetermined absorption cross-sections and a numerical model simulation, which were likely to add uncertainty as no radical recycling channel was considered.…”

Section: Comparison With Literature Datamentioning

confidence: 99%

“…Hasson et al (2004) observed, using chamber studies and measuring stable products, that certain peroxy radical + hydroperoxy radical reactions such as the title reaction of acetylperoxy, CH 3 C(O)O 2 , can lead to the formation of OH radicals through a third channel (Reaction R5c). Previous studies had assumed radical termination through Reaction (R5a) (α (R5a) = k (R5a) /k (R5) = 0.8) and Reaction (R5b) (α (R5b) = k R5b /k R5 = 0.2) (Lightfoot et al, 1992;Moortgat et al, 1989;Crawford et al, 1999). Orlando and Tyndall (2003) were able to demonstrate that an underestimated IR cross-section for peracetic acid, CH 3 C(O)OOH (Reaction R5a), had led to the assignment of α (R5a) 3 times too high.…”

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confidence: 99%

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Direct measurements of OH and other product yields from the HO2  + CH3C(O)O2 reaction

et al. 2016

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Abstract.The reaction CH 3 C(O)O 2 + HO 2 → CH 3 C(O)OOH + O 2 (Reaction R5a), CH 3 C(O)OH + O 3 (Reaction R5b), CH 3 + CO 2 + OH + O 2 (Reaction R5c) was studied in a series of experiments conducted at 1000 mbar and (293 ± 2) K in the HIRAC simulation chamber. For the first time, products, (CH 3 C(O)OOH, CH 3 C(O)OH, O 3 and OH) from all three branching pathways of the reaction have been detected directly and simultaneously. Measurements of radical precursors (CH 3 OH, CH 3 CHO), HO 2 and some secondary products HCHO and HCOOH further constrained the system. Fitting a comprehensive model to the experimental data, obtained over a range of conditions, determined the branching ratios α (R5a) = 0.37 ± 0.10, α (R5b) = 0.12 ± 0.04 and α (R5c) = 0.51 ± 0.12 (errors at 2σ level). Improved measurement/model agreement was achieved using k (R5) = (2.4 ± 0.4) × 10 −11 cm 3 molecule −1 s −1 , which is within the large uncertainty of the current IUPAC and JPL recommended rate coefficients for the title reaction. The rate coefficient and branching ratios are in good agreement with a recent study performed by Groß et al. (2014b); taken together, these two studies show that the rate of OH regeneration through Reaction (R5) is more rapid than previously thought. GEOS-Chem has been used to assess the implications of the revised rate coefficients and branching ratios; the modelling shows an enhancement of up to 5 % in OH concentrations in tropical rainforest areas and increases of up to 10 % at altitudes of 6-8 km above the equator, compared to calculations based on the IUPAC recommended rate coefficient and yield. The enhanced rate of acetylperoxy consumption significantly reduces PAN in remote regions (up to 30 %) with commensurate reductions in background NO x .

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Section: Secondary Oh Productionmentioning

confidence: 99%

Section: Comparison With Literature Datamentioning

confidence: 99%

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confidence: 99%

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Direct measurements of OH and other product yields from the HO2  + CH3C(O)O2 reaction

et al. 2016

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“…All values of α 1 listed in Table 1 were obtained from simulations using the evaluated literature rate coefficient k 1 (298 K)=1.4×10 −11 cm 3 molecule −1 s −1 , which was based upon the results of two laboratory studies (Moortgat et al, 1989;Tomas et al, 2001). A large uncertainty of approximately a factor of two is quoted (Atkinson et al, 2007) to account for possible systematic errors.…”

Section: Oh From (R16)mentioning

confidence: 99%

“…Recent experimental and theoretical work has, however, suggested that the reactions of HO 2 with some substituted RO 2 , do not exclusively terminate radical chemistry (Thornton et al, 2002). For the reaction (R1) of HO 2 with acetyl peroxyl, CH 3 C(O)O 2 , Hasson and coworkers reported a significant yield of OH radicals (R1c) (Hasson et al, 2004), in addition to the well-established radical terminating peracid (R1a) and O 3 (R1b) products (Niki et al, 1985;Moortgat et al, 1989;Horie and Moortgat, 1992;Crawford et al, 1999;Tomas et al, 2001). …”

Section: Introductionmentioning

confidence: 99%

Direct detection of OH formation in the reactions of HO2 with CH3C(O)O2 and other substituted peroxy radicals

2008

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Abstract. This work details the first direct observation of OH as a product from (R1): HO 2 +CH 3 C(O)O 2 →(products), which has generally been considered an atmospheric radical termination process. The technique of pulsed laser photolysis radical generation, coupled to calibrated laser induced fluorescence detection was used to measure an OH product yield for (R1) of α 1 (298 K)=(0.5±0.2). This study of (R1) included the measurement of a rate coefficient k 1 (298 K)=(1.4±0.5)×10 −11 cm 3 molecule −1 s −1 , substantially reducing the uncertainties in modelling this important atmospheric reaction. OH was also detected as a product from the reactions of HO 2 with three other carbonylcontaining peroxy radicals, albeit at smaller yield, e.g. (R2): HO 2 +CH 3 C(O)CH 2 O 2 →(products), α 2 ≈0.15. By contrast, OH was not observed (α<0.06) as a major product from reactions where carbonyl functionality was absent, e.g. HO 2 +HOCH 2 CH 2 O 2 (R8), and HO 2 +CH 3 CH(OH)CH 2 O 2 (R9).

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Rate coefficients for the reactions of chlorine atoms with methanol and acetaldehyde

et al. 1999

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Rate coefficients have been measured for the reactions of Cl atoms with methanol (k 1 ) and acetaldehyde (k 2 ) using both absolute (laser photolysis with resonance fluorescence) and relative rate methods at 295 Ϯ 2 K. The measured rate coefficients were (units of 10Based on a critical evaluation of the literature data, the following rate coefficients are recommended: k 1 ϭ (5.4 Ϯ 0.9) ϫ 10 Ϫ11 and k 2 ϭ (7.8 Ϯ 1.3) ϫ 10 Ϫ11 cm 3 molecule Ϫ1 s Ϫ1 (95% confidence limits). The results significantly improve the confidence in the database for reactions of Cl atoms with these oxygenated organics. Rate coefficients were also measured for the reactions of Cl 2 with CH 2 OH, k 5 ϭ (2.9 Ϯ 0.6) ϫ 10 Ϫ11 and CH 3 CO, k 6 ϭ (4.3 Ϯ 1.5) ϫ 10 Ϫ11 cm 3 molecule Ϫ1 s Ϫ1 , by observing the regeneration of Cl atoms in the absence of O 2 . Based on these results and those from a previous relative rate study, the rate coefficient for CH 3 CO ϩ O 2 at the high pressure limit is estimated to be (5.7 Ϯ 1.9) ϫ 10 Ϫ12 cm 3 molecule Ϫ1 s

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Kinetics of the reaction of HO2 with CH3C(O)O2 in the temperature range 253–368 K

Cited by 104 publications

References 6 publications

Direct measurements of OH and other product yields from the HO<sub>2</sub>  + CH<sub>3</sub>C(O)O<sub>2</sub> reaction

Direct measurements of OH and other product yields from the HO<sub>2</sub>  + CH<sub>3</sub>C(O)O<sub>2</sub> reaction

Direct detection of OH formation in the reactions of HO<sub>2</sub> with CH<sub>3</sub>C(O)O<sub>2</sub> and other substituted peroxy radicals

Rate coefficients for the reactions of chlorine atoms with methanol and acetaldehyde

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Kinetics of the reaction of HO2 with CH3C(O)O2 in the temperature range 253–368 K

Cited by 104 publications

References 6 publications

Direct measurements of OH and other product yields from the HO&lt;sub&gt;2&lt;/sub&gt; + CH&lt;sub&gt;3&lt;/sub&gt;C(O)O&lt;sub&gt;2&lt;/sub&gt; reaction

Direct measurements of OH and other product yields from the HO&lt;sub&gt;2&lt;/sub&gt; + CH&lt;sub&gt;3&lt;/sub&gt;C(O)O&lt;sub&gt;2&lt;/sub&gt; reaction

Direct detection of OH formation in the reactions of HO&lt;sub&gt;2&lt;/sub&gt; with CH&lt;sub&gt;3&lt;/sub&gt;C(O)O&lt;sub&gt;2&lt;/sub&gt; and other substituted peroxy radicals

Rate coefficients for the reactions of chlorine atoms with methanol and acetaldehyde

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Direct measurements of OH and other product yields from the HO<sub>2</sub>  + CH<sub>3</sub>C(O)O<sub>2</sub> reaction

Direct measurements of OH and other product yields from the HO<sub>2</sub>  + CH<sub>3</sub>C(O)O<sub>2</sub> reaction

Direct detection of OH formation in the reactions of HO<sub>2</sub> with CH<sub>3</sub>C(O)O<sub>2</sub> and other substituted peroxy radicals