期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 113, 期 4, 页码 474-478出版社
WILEY
DOI: 10.1002/qua.24143
关键词
density functional calculations; photosynthesis; oxygen-evolving complex; manganese; EXAFS spectroscopy
类别
资金
- Swedish research council [2010-5025]
- Wenner-Gren Foundation
- National Science Foundation of China [21073015, 20631020, 20771017, 20973024]
- Major State Basic Research Development Program of China [2011CB808500]
- China Scholarship Council [2009604105]
- NIH [1R01-GM-084267-01]
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. (C) 2012 Wiley Periodicals, Inc.
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