Research activities in modeling the selective oxidation of hydrocarbons. Final report

Selective oxidation of organic substrates by oxygen, where all 4 oxidizing equivalents are used productively, remains an unsolved problem in catalysis. In an idealized catalytic cycle that could solve this problem, three separate steps are involved: first oxygen must be rapidly bound, then the O-O bond must be cleaved, and finally each oxo ligand needs to react independently with the substrate regenerating the catalyst. The first and last steps were investigated in this research program. Molecular mechanics was used to study the O{sub 2} binding step and ab initio electronic structure tools were used to study M-O bonding and the reactivity of M{double_bond}O bonds with methane. Mn and Fe complexes are involved