化学
反应性(心理学)
亲核细胞
药物化学
亲核芳香族取代
过氧化氢
离解(化学)
过氧化物
均分解
亲核取代
光化学
有机化学
催化作用
激进的
替代医学
病理
医学
作者
Nana Bai,Weihua Wang,Yun Zhao,Wenling Feng,Ping Li
出处
期刊:ACS omega
[American Chemical Society]
日期:2019-01-07
卷期号:4 (1): 358-367
被引量:6
标识
DOI:10.1021/acsomega.8b00724
摘要
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. On the other hand, as for the reaction of the anion of H2O2 (HO2-), the nucleophilic addition of HO2- to TCDF can also occur besides the nucleophilic aromatic substitution reaction mentioned above, resulting in the dissociation of the C-O bond of TCDF. Unlike the reaction involving neutral H2O2, no water molecules are required. In addition, the selected substitution effects, such as F-, Br-, and CH3-substituents, on the reactivity of the above reaction have also been explored. Hopefully, the present results can enable us to gain insights into the reactivity of the organic hydroperoxides with TCDF-like environmental pollutants.
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