The present study reports the whole molecular mechanism for the intramolecular aromatic hydroxylation through the O2 activation by a Schiff hexaazamacrocyclic dicoppper(I) complex, [CuI2(bsH2m)]2+. Assisted by DFT calculations, in the present theoretical study we unravel the reaction pathway for the overall intramolecular aromatic hydroxylation, i.e. from the initial O2 reaction with the dicopper(I) species to first form a CuICuII-superoxo species, the subsequent reaction with the second CuI center to form a m-h2:h2-peroxo-CuII2 intermediate, the concerted peroxide O-O bond cleavage and C-O bond formation, followed by a proton transfer to an alpha aromatic carbon that immediately yields the product [CuII2(bsH2m-O)(m-OH)]2+.

Complete s* intramolecular aromatic hydroxylation mechanism through O<sub>2</sub> activation by a Schiff base macrocyclic dicopper(I) complex

245th National Meeting (2013)

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Complete s* intramolecular aromatic hydroxylation mechanism through O2 activation by a Schiff base macrocyclic dicopper(I) complex

Complete s* intramolecular aromatic hydroxylation mechanism through O₂ activation by a Schiff base macrocyclic dicopper(I) complex