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Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach
Stockholm University, Faculty of Science, Department of Physics. Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics.
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2013 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 113, no 4, 474-478 p.Article in journal (Refereed) Published
Abstract [en]

The oxygen-evolving complex (OEC) of photosystem II is the only natural system that can form O2 from water and sunlight and it consists of a Mn4Ca cluster. In a series of publications, Siegbahn has developed a model of the OEC with the quantum mechanical (QM) cluster approach that is compatible with available crystal structures, able to form O2 with a reasonable energetic barrier, and has a significantly lower energy than alternative models. In this investigation, we present a method to restrain a QM geometry optimization toward experimental polarized extended X-ray absorption fine structure (EXAFS) data. With this method, we show that the cluster model is compatible with the EXAFS data and we obtain a refined cluster model that is an optimum compromise between QM and polarized EXAFS data.

Place, publisher, year, edition, pages
2013. Vol. 113, no 4, 474-478 p.
Keyword [en]
density functional calculations, photosynthesis, oxygen-evolving complex, manganese, EXAFS spectroscopy
National Category
Physical Chemistry Mathematics
Identifiers
URN: urn:nbn:se:su:diva-88279DOI: 10.1002/qua.24143ISI: 000313898900011OAI: oai:DiVA.org:su-88279DiVA: diva2:610785
Note

AuthorCount:5;

Available from: 2013-03-13 Created: 2013-03-12 Last updated: 2017-12-06Bibliographically approved

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Li, Xichen
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