Products of the OH Radical-Initiated Reaction of 3-Hexene-2,5-dione

Bethel, Heidi L.; Arey, Janet; Atkinson, Roger

doi:10.1021/es010808z

Cited by 12 publications

(16 citation statements)

References 18 publications

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“…The variety of molecular structures of the DHO/OH reaction products, both identified and proposed, are due to multiple hydrogen abstraction sites on the DHO molecule, the carbon-carbon triple bond on one end of the DHO molecule, and the length of the carbon chain on the other end of the DHO molecule [39].…”

Section: Discussionmentioning

confidence: 99%

The hydroxyl radical reaction rate constant and products of 3,5‐dimethyl‐1‐hexyn‐3‐ol

Wells

2004

Int J of Chemical Kinetics

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A bimolecular rate constant, k DHO , of (29 ± 9) × 10 −12 cm 3 molecule −1 s −1 was measured using the relative rate technique for the reaction of the hydroxyl radical (OH) with 3,5-dimethyl-1-hexyn-3-ol (DHO, HC CC(OH)(CH 3 )CH 2 CH(CH 3 ) 2 ) at (297 ± 3) K and 1 atm total pressure. To more clearly define DHO's indoor environment degradation mechanism, the products of the DHO + OH reaction were also investigated. The positively identified DHO/OH reaction products were acetone ((CH 3 ) 2 C O), 3-butyne-2-one (3B2O, HC CC( O)(CH 3 )), 2-methyl-propanal (2MP, H(O )CCH(CH 3 ) 2 ), 4-methyl-2-pentanone (MIBK, CH 3 C( O)CH 2 CH(CH 3 ) 2 ), ethanedial (GLY, HC( O)C( O)H), 2-oxopropanal (MGLY, CH 3 C( O)C( O)H), and 2,3-butanedione (23BD, CH 3 C( O)C( O)CH 3 ). The yields of 3B2O and MIBK from the DHO/OH reaction were (8.4 ± 0.3) and (26 ± 2)%, respectively. The use of derivatizing agents O- (2,3,4,5,6-pentalfluorobenzyl)hydroxylamine (PFBHA) and N,Obis(trimethylsilyl)trifluoroacetamide (BSTFA) clearly indicated that several other reaction products were formed. The elucidation of these other reaction products was facilitated by mass spectrometry of the derivatized reaction products coupled with plausible DHO/OH reaction mechanisms based on previously published volatile organic compound/OH gas-phase reaction mechanisms. C

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Section: Discussionmentioning

confidence: 99%

The hydroxyl radical reaction rate constant and products of 3,5‐dimethyl‐1‐hexyn‐3‐ol

Wells

2004

Int J of Chemical Kinetics

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“…Recent work by Bethel et al (2001) has identified CH 3 C(O)CH(OH)CHO as a major product in the OH initiated oxidation of 3-hexene-2,5-dione and two decomposition pathways are assigned to the alkoxy radical:…”

Section: Degradation Of α β Unsaturated-γ -Dicarbonylsmentioning

confidence: 99%

Development of a detailed chemical mechanism (MCMv3.1) for the atmospheric oxidation of aromatic hydrocarbons

et al. 2005

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Abstract. The Master Chemical Mechanism has been updated from MCMv3 to MCMv3.1 in order to take into account recent improvements in the understanding of aromatic photo-oxidation. Newly available kinetic and product data from the literature have been incorporated into the mechanism. In particular, the degradation mechanisms for hydroxyarenes have been revised following the observation of high yields of ring-retained products, and product studies of aromatic oxidation under relatively low NO x conditions have provided new information on the branching ratios to first generation products. Experiments have been carried out at the European Photoreactor (EUPHORE) to investigate key subsets of the toluene system. These results have been used to test our understanding of toluene oxidation, and, where possible, refine the degradation mechanisms. The evaluation of MCMv3 and MCMv3.1 using data on benzene, toluene, p-xylene and 1,3,5-trimethylbenzene photosmog systems is described in a companion paper, and significant model shortcomings are identified. Ideas for additional modifications to the mechanisms, and for future experiments to further our knowledge of the details of aromatic photo-oxidation are discussed.

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“…268 Secondary organic aerosol models also differ for the CIT 255 and CAMx 269 models, while CMAQ and WRF-Chem models use the formulation of Schell et al 270 A Master Chemical Mechanism (MCM) is being constructed using a large set of kinetics and product data for the elementary reaction steps of the VOC oxidation process. 271,272 The process of aromatic HC oxidation is becoming better understood, [273][274][275][276][277][278] leading to MCM updates that have been evaluated against simulation chamber measurements. 279 -281 The MM5 282,283 and CALMET 284 meteorological models generate three-dimensional wind fields from basic physics and from observations.…”

Section: Air Quality Simulation Modelsmentioning

confidence: 99%

Air Quality in Selected Megacities

Molina

Slott

et al. 2004

Journal of the Air & Waste Management Association

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About half of the world's population now lives in urban areas because of the opportunity for a better quality of life. Many of these urban centers are expanding rapidly, leading to the growth of megacities, which are often defined as metropolitan areas with populations exceeding 10 million inhabitants. These concentrations of people and activity are exerting increasing stress on the natural environment, with impacts at urban, regional and global levels. In recent decades, air pollution has become one of the most important problems of megacities. Initially, the main air pollutants of concern were sulfur compounds, which were generated mostly by burning coal. Today, photochemical smog-induced primarily from traffic, but also from industrial activities, power generation, and solvents-has become the main source of concern for air quality, while sulfur is still a major problem in many cities of the developing world. Air pollution has serious impacts on public health, causes urban and regional haze, and has the potential to contribute significantly to global climate change. Yet, with appropriate planning megacities can efficiently address their air quality problems through measures such as application of new emission control technologies and development of mass transit systems. This review is focused on nine urban centers, chosen as case studies to assess air quality from distinct perspectives: from cities in the industrialized nations to cities in the developing world. This review considers not only megacities, but also urban centers with somewhat smaller populations, for while each city-its problems, resources, and outlook-is unique, the need for a holistic approach to complex environmental problems is the same. There is no single strategy to reduce air pollution in megacities; a mix of policy measures will be needed to improve air quality. Experience shows that strong political will coupled with public dialogue is essential to effectively implement the regulations required to address air quality.

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Products of the OH Radical-Initiated Reaction of 3-Hexene-2,5-dione

Cited by 12 publications

References 18 publications

The hydroxyl radical reaction rate constant and products of 3,5‐dimethyl‐1‐hexyn‐3‐ol

The hydroxyl radical reaction rate constant and products of 3,5‐dimethyl‐1‐hexyn‐3‐ol

Development of a detailed chemical mechanism (MCMv3.1) for the atmospheric oxidation of aromatic hydrocarbons

Air Quality in Selected Megacities

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