Geometry, Reduction Potential, and Reorganization Energy of the Binuclear CuA Site, Studied by Density Functional Theory
Abstract in UndeterminedThe dimeric CuA site found in cytochrome c oxidase and nitrous oxide reductase has been studied with the density functional B3LYP method. We have optimized the structure of the realistic (Im)(S(CH3)2)- Cu(SCH3)2Cu(Im)(CH3CONHCH3) model in the fully reduced, mixed-valence, and fully oxidized states. The optimized structures are very similar to crystal structures of the prote
