DFT calculations have been carried out to study the mechanisms for reactions of O2 with a series of metal complexes, including d6 CpRuL2, d6 ML5, and d8 ML4 complexes. The calculation results indicate that the reaction is initiated by an end-on coordination of O2 to the metal center, which gives an (η1-O2)[M] intermediate. The uncoordinated oxygen atom of the η1-O2 ligand then approaches the metal center to give a new η1-O2 intermediate in which the η1-O2 ligand is oriented approximately the same as the one defined in the product. An intersystem conversion from the triplet to singlet energy surface (MECP) then occurs to enable the metal peroxide product to be formed.
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