【摘 要】
：
Long-chain perfluorocarboxylic acids(PFCAs)(perfluorinated carbons)lead to serious pollution of surrounding water bodies and might pose a greater risk to human health.An electrochemistry method has be
【机 构】
：
College of Chemistry Beijing Normal University Beijing 100875 China
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Long-chain perfluorocarboxylic acids(PFCAs)(perfluorinated carbons)lead to serious pollution of surrounding water bodies and might pose a greater risk to human health.An electrochemistry method has been recently employed to effectively scissor C-C bonds of PFCA in aqueous solution.However,the precise mechanism for the degradation of PFCAs is still unclear.PFCAs in cage of aqueous solution with hydroxyl radical(.OH)were investigated to explore the mechanism of C-C bond scissoring in environmentally persistent perfluorocarboxylic acids by using density functional theory combined with Rice-Ramsperger-Kassel-Marcus(RRKM)methodology.A C-C bond scissoring was found to be achieved by a serial of homolytic decarboxylation,the radical combination and dehydroflurorination reactions.In decarboxylation process,umbrella inverting transition(UIT)is determined to play the decisive role in lowering the barrier of C-C bond cleavage.The kinetic analyses concluded that electronic withdrawal effect of fluorine along carbon chain governs the mineralization of PFCAs.The barrier of dehydroflurorination is calculated to significantly decrease but the rate of decarboxylation does not alter variable with the increase of chain length(＞7 perfluorinated carbons).
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