Toward the Assignment of the Manganese Oxidation Pattern in the Water-Oxidizing Complex of Photosystem II: A Time-Dependent DFT Study of XANES Energies

Abstract

Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations are reported on three sets of isomeric models of the {Mn4/Ca} water-oxidizing complex of photosystem II (PS II), which share the general formula [CaMn4O4(N2C3H4)(RCOO)6]qa.(H2O)n Show more