Multiconfigurational and DFT analyses of the electromeric formulation and UV-vis absorption spectra of the superoxide adduct of ferrous superoxide reductase

Multireference and time-dependent density functional theory results demystify the electromeric formulation of the putative initial adduct of superoxide reductase (SOR) as ferrous-superoxo and assign a ferric (hydroperoxo) adduct as the reactive intermediate corresponding to the experimentally resolved ~ 600 nm UV-vis absorption band in the catalytic cycle of SOR.