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- W2526856570 abstract "The mechanism of decomposition and reactivity of C 4 F 9 OC 2 H 4 O• radical obtained from C 4 F 9 OC 2 H 5 (HFE-7200) was studied by a computational method. All calculations were performed at the B3LYP and mPW1PW91 levels of theory with a 6-311G(d,p) basis set. Four possible pathways were investigated: (i) reaction with atmospheric O 2 , (ii) reaction with atmospheric OH radical, (iii) release of H radical and (iv) rearrangement of the radical in two steps and then C–O bond cleavage. These pathways (1), (2), (3), (4a), (4b) and (4c) for the four steps listed, respectively, had energy barriers equal to 6.9, 11.9, 17.7, 30.8, 11.0 and 9.9 kcal mol –1 , respectively. Canonical transition state theory was used to calculate rate constants for all steps in the range of 200–400 K and Arrhenius diagrams were plotted for them. The results showed that reaction with atmospheric O 2 with a rate constant equal to 48.97 cm 3 mol –1 s –1 is the dominant pathway for degradation of C 4 F 9 OC 2 H 4 O• radical in the atmosphere." @default.
- W2526856570 created "2016-10-07" @default.
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- W2526856570 date "2016-09-01" @default.
- W2526856570 modified "2023-09-23" @default.
- W2526856570 title "A mechanistic study of the decomposition and reactivity of the C4F9OC2H4O• radical derived from HFE-7200 between 200 and 400 K" @default.
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- W2526856570 doi "https://doi.org/10.3184/146867816x14709321360485" @default.
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