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• W3214125004 endingPage "132884" @default.
• W3214125004 startingPage "132884" @default.
• W3214125004 abstract "In this work, the UV-induced transformation of monochloro-p-benzoquinone (MCBQ) in aqueous solution has been systematically investigated through quantum chemical calculations. During the UV irradiation at 253.7 nm, the first triplet state of MCBQ (3MCBQ*) was from the intersystem crossing of its first excited singlet state (1MCBQ*). In aqueous solution, the nucleophilic attack of OH- on carbon atoms in 3MCBQ* was the central reaction. The addition of OH- to olefinic carbon atoms was much more kinetically feasible than that to carbonyl carbon atoms, even though the carbonyl carbon atoms were more positively charged. Moreover, OH- preferred to add to the ortho-position of C-Cl bond, where the unchlorinated atom was more negatively charged than the chlorinated one. The UV photolysis of the primary intermediate (HO-CBQ) was not the same as that of MCBQ. The attack of OH- on the para-position of C-Cl bond was the most efficient pathway. The addition of OH- to the chlorinated atom of 3HO-CBQ* was much more efficient than that in the case of 3MCBQ*, which reveals that more UV irradiation may promote the dechlorination. The findings in the present study may be helpful to enrich the understanding of the halobenzoquinones transformation in aqueous solution." @default.
• W3214125004 created "2021-11-22" @default.
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• W3214125004 date "2022-03-01" @default.
• W3214125004 modified "2023-10-12" @default.
• W3214125004 title "Ultraviolet photolysis of monochloro-p-benzoquinone (MCBQ) in aqueous solution: Theoretical investigation into the dechlorination" @default.
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• W3214125004 doi "https://doi.org/10.1016/j.chemosphere.2021.132884" @default.
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