B3LYP Study on Reduction Mechanisms from O₂ to H₂O at the Catalytic Sites of Fully Reduced and Mixed-Valence Bovine Cytochrome 𝑐 Oxidases

Figure 3

Optimized geometries of the Cu_B site in which the Cu atom is coordinated by a H₂O molecule as fourth ligand. The Cu atoms are an oxidized Cu(II) (A) and a reduced Cu(I) (B).

(a)

(b)