A simplified manganese (III) -epoxide-chloro-porphyrin complex was used as the initial starting point.

Non-graphical environment

Diagram generated using DISPLAY (P. Sherwood, CLRC Daresbury Laboratory)

The geometry was optimised using a small basis set.

The ground state is a quintet spin state containing four singly occupied orbitals.

The largest calculated charges are on the Mn(+1.63), Cl (-0.57) and N(-0.90) atoms.

Manganese-oxo-chloro-porphyrin Intermediate

Metallo Porphyrins - Main Page