Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach
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
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.
density functional calculations, photosynthesis, oxygen-evolving complex, manganese, EXAFS spectroscopy
Physical Chemistry Mathematics
IdentifiersURN: urn:nbn:se:su:diva-88279DOI: 10.1002/qua.24143ISI: 000313898900011OAI: oai:DiVA.org:su-88279DiVA: diva2:610785