DFT calculations, Concerted Two-proton-coupled Electron Transfer (2PCET) between Piceatannol and Electrogenerated Superoxide in N,N-Dimethylformamide
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资源简介：
2PCET mechanisms between 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol (piceatannnol) and superoxide radical anion (O2•−) in N,N-dimethylformamide. This reaction was theoretically obtained using the density functional theory (DFT) level with B3LYP, M06-2X, and TPSSh functionals, implemented in the Gaussian 16 Program package.
创建时间：
2024-01-09
