Theoretical Investigations on the Reactivity of Hydrogen Peroxide toward 2,3,7,8-Tetrachlorodibenzo-p-dioxin.

ABSTRACT: Acquiring full knowledge of the reactivity of 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) is crucial for the better understanding of the transformation and degradation of TCDD-like dioxins in the environment. To clarify the reactivity of the organic hydroperoxides toward TCDD, in this study, the reactions between the neutral/anion of the hydrogen peroxide (H₂O₂) and TCDD have been systematically investigated theoretically. It was found that the neutral H₂O₂ is relatively difficult to react with TCDD compared with its anion, exhibiting the pH dependence of the title reaction. As for the anion of H₂O₂, it reacts with TCDD through two reaction mechanisms, i.e., nucleophilic substitution and nucleophilic addition. For the former, the terminal O atom of HO₂- nucleophilically attacks the C atom o

SUBMITTER: Wang W 

PROVIDER: S-EPMC6278397 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature