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Water oxidation in photosystem II: oxygen release, proton release and the effect of chloride
Stockholm University, Faculty of Science, Department of Physics.
2009 (English)In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, no 45, 10063-10068 p.Article in journal (Refereed) Published
Abstract [en]

Recent reviews on quantum chemical studies of water oxidation in photosystem II have focused on the energetics of O-O bond formation, including the energies of the different S-states. In the present paper, this is extended by discussing the release pathways for dioxygen and protons from the oxygen evolving complex. Based on recent X-ray structures, the effect of adding chloride has also been investigated. Unlike most earlier suggestions, a small, but probably significant, electrostatic effect of adding chloride is found for the higher S-states. For releasing dioxygen in the S-4-state, entropy plays a major role. The suggested pathway for proton release in the S-1 to S-2 transition involves key roles of an outside water and the motion of Asp170. An electron transfer between manganese centra during proton release is also found to be important for a low barrier.

Place, publisher, year, edition, pages
2009. no 45, 10063-10068 p.
Keyword [en]
o bond formation, evolving complex, resolution, mechanism, channels
National Category
Physical Sciences
URN: urn:nbn:se:su:diva-59651DOI: 10.1039/b909470aISI: 000271714800016OAI: diva2:432251
authorCount :1Available from: 2011-08-02 Created: 2011-07-05 Last updated: 2011-08-02Bibliographically approved

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Siegbahn, Per E. M.
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