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Herbicides are widely applied in agriculture, which causes emerging concern for contaminating surface water and groundwater. The degradation of isoproturon, being a typical phenylurea herbicide, has been studied much with advanced oxidation processes. However, little information on the detailed degradation mechanism from the theoretical level is available. In the present work, the degradation mechanisms of OH-initiated reactions of isoproturon were studied at the MPWB1K/6-311+G(3df, 2p)//MPWB1K/6-31+G(d, p) level. The calculation resul
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