Mechanism and kinetics of ClO-mediated degradation of aromatic compounds in aqueous solution: DFT and QSAR studies

Mingxue Li,Qiong Mei,Bo Wei,Zexiu An, Jianfei Sun,Ju Xie,Maoxia He

Chemical Engineering Journal（2021）

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摘要

•Addition reactions are prominent to ClO-initiated reactions of aromatic compounds.•The kClO-values of aromatic compounds are 102–1010 M−1 s−1.•ClO is highly reactive to phenolates, anilines and alkoxybenzenes.

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关键词

Density functional theory,Degradation mechanism,Rate constants,Quantitative structure-activity relationships,Chlorine oxide radical

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