Theoretical study of aromatic hydroxylation of the [Cu 2 (H-XYL)O 2 ] 2+ complex mediated by a side-on peroxo dicopper core and Cu-ligand effects

In this work, the aromatic hydroxylation mechanism of the [Cu 2 (H-XYL)O 2 ] 2+ complex mediated by a peroxo dicopper core and Cu-ligand effects are investigated by using hybrid density functional theory (DFT) and the broken symmetry B3LYP method. Based on the calculated free-energy profiles, we pro...

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