Theoretical Study on Catalytic Mechanism of Metalloenzyme including Manganese Ions at Active Site

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Oxygen-Evolving Complex (OEC), which is one of metalloenzymes including manganese ions at active site, catalyzes four-electron oxidation of two water molecules to give oxygen. The catalytic mechanism of OEC is unclear and has been investigated intensively based on theoretical and experimental viewpoints. We have determined the molecular and electronic structures of five oxidative states, S0, S1, S2, S3,and S4 proposed as Kok cycle using theoretical study. We have also proposed the catalyticmechanism. It is expected that our results will be basis to develop a new unit producing oxygen and hydrogen as next-generation energy.