Generating CuII-Oxyl/CuIII-Oxo Species from CuI-α-Ketocarboxylate Complexes and O2: In Silico Studies on Ligand Effects and CH-Activation Reactivity

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Generating Cu–Oxyl/Cu–Oxo Species from Cu–a-Ketocarboxylate Complexes and O2: In Silico Studies on Ligand Effects and C H-Activation Reactivity

The mechanistic details associated with the generation and reaction of [CuO]+ species from CuI-[alpha]-ketocarboxylate complexes, especially with respect to modifications of the ligand supporting the copper center, were investigated (see scheme). Theoretical models were used to characterize the electronic structures of different [CuO]+ species and their reactivity in C—H activation and O-atom t...

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ژورنال

عنوان ژورنال: Chemistry - A European Journal

سال: 2009

ISSN: 0947-6539,1521-3765

DOI: 10.1002/chem.200802338