Theoretical Studies on the Ligand Effects on the Formation ofDicopper-Oxygen Complexes

摘要

Dicopper-dioxygen adducts have attracted muchrecent attention.1 In the synthetic modeling studies,Kitajima and Tolman have successfully obtained thefirst crystal structures of the μ-η~2:η~2-peroxoCu~(II)Cu~(II)complex 12 and the bis(μ-oxo)CuIIICuIII complex 2,3respectively.Along with the modeling study,theoretical studies have been carried out toinvestigate the electronic structures of 1 and 2 andthe mechanism of the O-O bond cleavage in 1giving 2.The energy difference between themstrongly depends on functionals and basis sets used.