Petrie, Simon; Stranger, Robert; Gatt, Phillip; Pace, Ronald
Density functional theory (DFT) calculations, at the Becke-Perdew/TZP level of theory, were used to investigate a set of CaMn4-containing clusters that model the active site of the water-oxidizing complex (WOC) of photosystem II (PSII). Metal-atom positions for three representative isomeric clusters of the formula [CaMn4C9N2O 16H10]+ ·4H2O are in good agreement with the disparate Mn4 geometries of the three most recent X-ray crystal structures. Remarkably, interconversion between these three...[Show more]
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