Abstract
Full geometry optimizations of ([CaMn4O4(CH3COO)8(py)(CH3COOH)2], (py: pyridine) (1)) were performed at the UB3LYP theoretical level. 1 is a theoretical model for the synthetic model ([CaMn4O4(ButCOO)8(py)(ButCOOH)2], (But: t-butyl) (2)) which closely mimicks the native oxygen evolving complex (OEC) in photosystem II. It was shown that the X-ray structure of 2 was well reproduced by 1 in the (Mn1(III), Mn2(IV), Mn3(IV), Mn4(III)) valence state with the unprotonated O5 (O5 = O2-), and two different valence states were obtained in the one-electron oxidized state. Importance of the Jahn-Teller effect of the Mn(III) site for the structural deformations was presented.
| Original language | English |
|---|---|
| Pages (from-to) | 23-30 |
| Number of pages | 8 |
| Journal | Chemical Physics Letters |
| Volume | 640 |
| DOIs | |
| Publication status | Published - Nov 1 2015 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Shoji, M., Isobe, H., Nakajima, T., & Yamaguchi, K. (2015). Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II. Chemical Physics Letters, 640, 23-30. https://doi.org/10.1016/j.cplett.2015.10.006