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Activation mechanisms of oxygen dianion and hydroxide by high-valent transition metal ions for the oxygen–oxygen (O–O) bond formation of water splitting reaction have been investigated on the theoretical grounds, together with experimental results. First of all, broken-symmetry MO formulations are revisited to elucidate the instability of the dπ–pπ bond in high-valent metal–oxo M(X)O (M=Mn, Fe, Ru,...
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