Theoretical study on reaction between bis(μ-peroxo)dicopper(2)complex and phenol by “paired interacting orbitals (PIO)” analysis

A reaction between μ-η2:η2-dibridging peroxodicopper complex of bis[3-(2-hydroxybenzylideneamino)phenyl]sulfone and phenol are investigated by using paired interacting orbitals (PIO) analysis proposed by Fujimoto et al. By observing the contour maps and overlap populations of main PIOs, it is clearly suggested that formation of mono-phenoxo complex is easy, however di-phenoxo complex formation is difficult.