ABSTRACT
To examine the nature of high-valent oxo-metal bonds, we performed broken-symmetry calculation of oxo-manganese porphyrin complex by using UB3LYP. Potential carve along with Mn-0 axis was depicted on the basis of calculated results. The most stable distance was about 1.6E. The charge migrated from porphyrin to the π-orbital between manganese and oxygen. This result suggested that manganese-oxo bonds have the radical character and this character activated the reactivity of the oxygen site. This character might be controlled by the axial ligands attached to the metal.
