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As part of our current efforts to understand the mechanisms of oxygen-oxygen bond cleavage in biological metal complexes, density functional theory (DFT) calculations are employed to calculate the vibrational spectra of the Fe(III)-hydroperoxo adduct of bleomycin and of its more stable cognate Co(III)-hydroperoxo, as models for the ABLM form of bleomycin thought to be key in its biological activity. In addition to bleomycin, we examine another Fe(III)-hydroperoxo complex, [Fe(III)(N4Py)(OOH)]²⁺ . The theoretical predictions show errors of 20-100 cm^-1 with respect to experiment, and reproduce some of the experimental trends, with the important observation that the vibrational modes are far more complex than usually assumed.

Key words: bleomycin, cobalt, iron, DFT, vibrational spectrum