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- W2565997685 abstract "Theoretical studies have been performed on the kinetics, mechanism and thermochemistry of the hydrogen abstraction reactions of CF3CF2OCH3 (HFE-245mc) and CF3CF2OCHO with OH radical using DFT based M06-2X method. IRC calculation shows that both hydrogen abstraction reactions proceed via weakly bound hydrogen-bonded complex preceding to the formation of transition state. The rate coefficients calculated by canonical transition state theory along with Eckart’s tunnelling correction at 298 K: k1(CF3CF2OCH3 + OH) = 1.09 × 10−14 and k2(CF3CF2OCHO + OH) = 1.03 × 10−14 cm3 molecule−1 s−1 are in very good agreement with the experimental values. The atmospheric implications of CF3CF2OCH3 and CF3CF2OCHO are also discussed." @default.
- W2565997685 created "2017-01-06" @default.
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- W2565997685 date "2017-02-01" @default.
- W2565997685 modified "2023-10-09" @default.
- W2565997685 title "Theoretical studies on atmospheric chemistry of HFE-245mc and perfluoro-ethyl formate: Reaction with OH radicals, atmospheric fate of alkoxy radical and global warming potential" @default.
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- W2565997685 doi "https://doi.org/10.1016/j.cplett.2016.12.037" @default.
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