QUANTUM MECHANICAL ASPECTS OF O//2 REDUCTION BY TRANSITION METAL MACROCYCLES.

A number of theoretical calculations have been reported aimed at gaining a better understanding of the interactions of O//2 with a variety of transition metal macrocycles. The molecular orbital method used in this investigation known as the atom superposition electron delocalization molecular orbital theory has been successfully applied to calculating structures and energy surfaces with relevance to catalysis and electrochemistry. The atomic parameters used in the present calculations are taken from earlier studies. In this work reported here, model structures are employed and no structure optimizations are performed.