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Understanding the water oxidation mechanism in Photosystem II (PSII)stimulates the design of biomimetic artificial systems that can convert solarenergy into hydrogen fuel efficiently. The Sr2+ substituted PSII is active butslower than with the native Ca2+ as an oxygen evolving catalyst. Here, we useDensity Functional Theory (DFT) to compare the energetics of the S2 to S3transition in the Mn4O5Ca2+ and Mn4O5Sr2+ clusters. The calculations show thatdeprotonation of the water bound to Ca2+ (W3), required for the S2 to S3transition, is energetically more favorable in Mn4O5Ca2+ than Mn4O5Sr2+. Inaddition, we have calculated the pKa of the water that bridges Mn4 and theCa2+/Sr2+ in the S2 using continuum electrostatics. The calculations show thatthe pKa is higher by 4 pH units in the Mn4O5Sr2+.

Toward understanding the S2-S3 transition in the Kok Cycle of Photosystem II: Lessons from Sr-Substituted Structure