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The OH radical-initiated oxidation degradation of N-ethylperfluorobutyramide (EtFBA) in the presence of O 2 /NO x was investigated theoretically by using density functional theory (DFT). All possible pathways involved in the oxidation process were presented and discussed. The study shows that the H abstraction from the C 2 H 2 group in EtFBA is the most energetically...
The OH radical-initiated atmospheric oxidation degradation of 2,2′,4,4′-tetrachlorobiphenyl (PCB-47) was investigated by using quantum chemical calculations. All possible pathways involved in the oxidation process were discussed. Potential barriers and reaction heats have been obtained to assess the energetically favorable reaction pathways and the relatively stable products. The study shows that...
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