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- W2015813169 abstract "Abstract The oxidation mechanism of bromotrifluoroethylene, CF 2 CFBr, by molecular oxygen has been investigated in the gas phase at 416 and 460 K. Based on the CF 2 CFBr consumption, the yields of the principal product CF 2 BrC(O)F were 77% and 70% at 416 and 460 K, respectively. Smaller amounts of CF 2 O, CFBrO and only traces of CF 3 C(O)F and CO 2 were also formed. In the absence of O 2 , no consumption of CF 2 CFBr was observed. The oxidation follows a chain mechanism propagated by Br atoms. The energetics of the relevant reaction pathways was studied using different density functional theory methods including more accurate high-level G3 ab initio calculations. The studies revealed that the oxidation is initiated by attack on the carbon atom of the CF 2 group of CF 2 CFBr by the O 2 . The predicted activation energy for this process is 26.6 kcal mol –1 . All other electronic energy barriers and reaction intermediates are below the reagents energy. The theoretical calculations support the proposed reaction mechanism based on previous experimental studies." @default.
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- W2015813169 date "2008-07-01" @default.
- W2015813169 modified "2023-09-26" @default.
- W2015813169 title "Experimental and Quantum Chemical Study of the Oxidation Mechanism of CF2CFBr by O2" @default.
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- W2015813169 doi "https://doi.org/10.1524/zpch.2008.6019" @default.
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