O2 binding to cytochrome c oxidase-inspired nanomaterials

We investigate O-2 binding to cytochrome c oxidase (CcO)-inspired nanomaterials using ab initio density functional calculations. We consider iron-porphyrin (FeP) and copper-(imidazole)(3) [Cu(Im)(3)] as a representative of the active binuclear center, and explore the effect of the Cu(Im)(3) on the FeP-O-2 adduct in relation to the geometric, vibrational, electronic and energetic properties. We find that the Cu(Im)(3) induces the weak O-O and Fe-O bonds mainly because of the electron transfer to the O-2 and the spin polarization of the Fe and O-2 by bridging the O-2 between the Fe and Cu, possibly resulting in the facile O-2 dissociation. (c) 2006 Elsevier B.V. All rights reserved.