Study on the Oxidative Degradation Mechanism of Fluorotelomer Acrylates in the Atmosphere
OH free radical is the most important oxidant in the atmosphere.The degradation of acrylates initiated by OH is an important degradation pathway of acrylates.The atmospheric oxidative degradation mechanism of acrylates initiated by OH free radical was studied by quantum chemical calculation method.The reaction pathways were given at the MPWB1K/6-311+G(3df,2p)//MPWB 1K/6-31+G(d,p)level by density functional theory,and the related intermediates and products were obtained.The results show that the main reaction pathways are free radical addition reaction and H atom abstraction process.Compared with H atom addition reaction,free radical addition reaction is easier to proceed and is the dominant reaction pathway.The addition of free radicals to the terminal carbon atom of the carbon-carbon double bond is thermodynamically optimal.Formaldehyde and perfluoroalkyl glyoxylic acid are the main degradation products of 4∶2 FTAc.Perfluoroalkyl glyoxylic acidcan undergo oxidative degradation and eventually degrade into perfluorocarboxylic acids.
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