Fig. 5: Mechanistic study of the AaeUPO-catalyzed azoxy compound synthesis from aniline.
From: Unspecific peroxygenase enabled formation of azoxy compounds
The energy profiles for the catalytic oxidation of ArNH2 to ArNHOH (a), the subsequent oxidation of ArNHOH to ArNO (b), the formation of azoxybenzene from ArNHOH and ArNO in water solution (c), as well as the relative binding energies of anilines in AaeUPO and P450 BM3 enzymes (d). The optimized full structures and spin densities are provided in supplementary materials.
