Different reaction mechanisms of SO4•− and •OH with organic compound interpreted at molecular orbital level in Co(II)/peroxymonosulfate catalytic activation system

•Dynamic electronic structure analysis is applied to reveal radical attack mechanism.•SO4•− has higher oxidation potential and electrophilic index than •OH.•Only SO4•−can react with CAF through single electron transfer reaction (SET) route.•Only •OH can react with CAF through hydrogen atom abstracti...

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