Oxidation of thiram fungicide by hydroxyl radicals in water: A theoretical study on reaction mechanism and kinetics
Dinh Hieu Truong,
Thi Chinh Ngo,
Thi Le Anh Nguyen
et al.
Abstract:The oxidation of thiram (THR) pesticide initiated by HO• radicals in water was investigated using the density functional theory (DFT) approach at the M06‐2X/6‐311++G(3df,3pd)//M06‐2X/6‐31+G(d,p) level of theory. Three oxidation mechanisms were evaluated: radical addition, hydrogen abstraction, and single electron transfer. The results showed that all these reactions are favorable and spontaneous. Among them, the addition reactions at S‐positions have the most prominent rate constants and branching ratios. In a… Show more
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