Ab‐initio calculations on oxomanganese porphyrin chloride. II. An explanation of its reactions with alkenes

Minimal-basis-set gradient-SCF calculations on oxomanganese porphyrin chloride in which the oxygen atom bridges a metal-nitrogen bond (Cs structure) are reported. In comparison with the earlier reported results of similar calculations on a C4v structure, a lower energy is found for the Cs structure. Electronic and steric arguments are brought forward to explain available experimental information on the reactions of the complex with alkenes.