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Li-ling Ai and Jing-yao Liu Theoretical study on the reaction of (Z)-CF3CH[DOUBLE BOND]CHCF3 with OH radicals International Journal of Quantum Chemistry 114

Version of Record online: 23 AUG 2013 | DOI: 10.1002/qua.24535

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Unsaturated hydrofluorocarbons containing C[DOUBLE BOND]C bonds are investigated as environmentally friendly alternatives for chlorofluorocarbons and saturated hydrofluorocarbons in various applications. Theoretical calculations are carried out to elucidate the mechanism of the reaction of the model system (Z)-CF3CH[DOUBLE BOND]CHCF3 with OH radicals in the absence and presence of O2/NO by means of density functional theory. Possible reaction pathways and products are investigated under the atmospheric condition. The calculated results agree well with experimental measurements.

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