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• W2069568348 abstract "The products, kinetics, and mechanism of the reaction Cl + butanone have been measured by UV irradiation of Cl2/butanone/N2 (O2) mixtures using either GC or FTIR analysis. In the absence of O2, the products are 1-, 3-, and 4-chlorobutanone with yields of 3.1%, 76%, and 22.5%, respectively. As the temperature is increased, the yields of 1- and 4-chlorobutanone increase relative to the 3-chlorobutanone yield. On the basis of these increases, the activation energies for hydrogen abstraction at the 1 and 4 positions are determined to be 1800 (±300) and 470 (+300, −150) cal mol−1 relative to abstraction at the 3 position. In the presence of 400 ppm of O2 with 700−900 ppm of Cl2 at 297 K, the yields of 1- and 3-chlorobutanone decrease dramatically from 3.1% to 0.25% and from 76% to 2%, respectively, while the 4-chlorobutanone decreases only slightly from 22.5% to 18.5%. The observed oxygenated species are acetaldehyde (52%), butanedione (11%), and propionyl chloride (2.5%). Increasing the temperature to 400 K (O2 = 500 ppm) suppresses these oxygenated products and 1- and 3-chlorobutanone again become the primary products, indicating that the O2 addition reaction to the 1- and 3-butanonyl radicals is becoming reversible. At 500 K and very high O2 mole fraction (170 000 ppm), a new product channel opens which forms a substantial yield (∼20%) of methylvinylketone. Computer modeling of the product yields has been performed to gain an understanding of the overall reaction mechanism in the presence and absence of O2. The reaction of chlorine atoms with butanone proceeds with a rate constant of 4.0 (±0.4) × 10−11 cm3 molecule−1 s−1 independent of temperature over the range 297−475 K (Ea = 0 ± 200 cal mol−1). Rate constant ratios of k(CH2C(O)C2H5 + Cl2)/k(CH2C(O)C2H5 + O2) = 0.027 ± 0.008, k(CH3C(O)CHCH3 + Cl2)/ k(CH3C(O)CHCH3 + O2) = 0.0113 ± 0.0011, and k(CH3C(O)CH2CH2 + Cl2)/k(CH3C(O)CH2CH2 + O2) = 1.52 ± 0.32 were determined at 297 K in 800−950 Torr of N2 diluent. In 700−900 Torr of N2/O2 diluent, the major fate of the alkoxy radicals CH3C(O)CH(O)CH3 and OCH2C(O)C2H5 is decomposition to give CH3C(O) radicals and CH3CHO and HCHO and C(O)C2H5 radicals, respectively." @default.
• W2069568348 created "2016-06-24" @default.
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• W2069568348 date "2009-02-19" @default.
• W2069568348 modified "2023-09-26" @default.
• W2069568348 title "Products and Mechanism of the Reaction of Cl with Butanone in N₂/O₂ Diluent at 297−526 K" @default.
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• W2069568348 doi "https://doi.org/10.1021/jp809169h" @default.
• W2069568348 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19228051" @default.
• W2069568348 hasPublicationYear "2009" @default.
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