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Concerted two-proton-coupled electron transfer (2PCET) reaction between pyrogallol and superoxide radical anion

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https://data.mendeley.com/datasets/k2nm6d6mkw
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资源简介:
2PCET mechanisms between benzene-1,2,3-triol (pyrogallol) and superoxide radical anion (O2•−) in N,N-dimethylformamide. The 2PCET occurs as an intra-complex reaction after the formation of prereactive complex. This reaction was theoretically obtained using the density functional theory (DFT) level with the Becke three-parameter Lee–Yang–Parr functional.
创建时间:
2022-11-22
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