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Poater Teixidor, Albert
Solà i Puig, Miquel |
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In this work we analyze the whole molecular mechanism for intramolecular aromatic hydroxylation through O2 activation by a Schiff hexaazamacrocyclic dicopper(I) complex, [CuI2(bsH2m)]2+. Assisted by DFT calculations, 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 aCuICuII-superoxo species, the subsequent reaction with the second CuI center to form a μ-η2:η2-peroxo-CuII 2 intermediate, theconcerted peroxide O–O bond cleavage and C–O bond formation, followed finally by a proton transfer to an alpha aromatic carbon that immediately yields the product [CuII 2(bsH2m-O)(μ-OH)]2+ | |
http://hdl.handle.net/2072/218106 | |
eng | |
Beilstein-Institut | |
Attribution 3.0 Spain | |
http://creativecommons.org/licenses/by/3.0/es/ | |
Compostos aromà tics
Aromatic compounds Enllaços quÃmics Chemical bonds QuÃmica quà ntica Quantum chemistry |
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Complete σ* intramolecular aromatic hydroxylation mechanism through O2 activation by a Schiff base macrocyclic dicopper (I) complex | |
info:eu-repo/semantics/article | |
Recercat |