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. Author manuscript; available in PMC: 2018 Mar 1.
Published in final edited form as: J Am Chem Soc. 2017 Feb 14;139(8):3186–3195. doi: 10.1021/jacs.6b12990

Figure 6.

Figure 6

(A) DFT-optimized structures of SPMeAN with the axial amine ligand arm in an (left) “on” binding position as observed experimentally by crystallography, and (right) “off” binding position. Top: core geometry and bond lengths (Å). Bottom: core structure viewed perpendicular to the Cu2O2 plane, showing the smaller deviation of the equatorial N ligands out of the Cu2O2 plane in the “arm off” isomer. (B) Role of Lewis acids in O–O bond formation at the active center of Photosystem II (left), the reversible O–O cleavage shown in the SPMeAN/OMeAN− LA series (middle) and O–O cleavage in nonheme iron(III)-peroxo reduction/oxidation (right).