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K. Yamaguchi, H. Isobe, S. Yamanaka, T. Saito, K. Kanda, M. Shoji, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya and M. Okumura Full geometry optimizations of the mixed-valence CaMn4O4X(H2O)4 (X=OH or O) cluster in OEC of PS II: Degree of symmetry breaking of the labile Mn-X-Mn bond revealed by several hybrid DFT calculations International Journal of Quantum Chemistry 113

Version of Record online: 13 APR 2012 | DOI: 10.1002/qua.24117

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Several hybrid DFT methods were applied to full geometry optimizations of the CaMn4O4X(H2O)4 (X[DOUBLE BOND]OH1− (1) or O2− (2)) cluster in the OEC of PSII. The computational results for 2 indicated reduction of the Mn3_;Mn4 distance with the deprotonation of the bridging oxo group. The results for 1 are not inconsistent with an experimental proposal based on the new XRD structure, namely a protonated μ3-oxygen at the internal O(57) site of the cluster in the S1 state.

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