Theoretical Insights into the Reaction Mechanism between 2,3,7,8-Tetrachlorodibenzofuran and Hydrogen Peroxide: A DFT Study.

ABSTRACT: A detailed knowledge of the reactivity of 2,3,7,8-tetrachlorodibenzofuran (TCDF) at the molecular level is important to better understand the transformation of dioxins analogous to TCDF in the environment. To clarify the reactivity of the organic hydroperoxides toward TCDF, the reaction of the TCDF with hydrogen peroxide (H₂O₂) and its anion has been investigated theoretically. For the reaction of the neutral H₂O₂, a molecular complex can be formed between TCDF and H₂O₂ first. Then, the nucleophilic aromatic substitution of TCDF by H₂O₂ occurs in the presence of the water molecules to form an intermediate containing an O-O bond. Finally, the O-O bond cleavages homolytically for the above intermediate. O

SUBMITTER: Bai N 

PROVIDER: S-EPMC6648065 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature