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Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach

Li, Xichen ; Sproviero, Eduardo M. ; Ryde, Ulf LU orcid ; Batista, Victor S. and Chen, Guangju (2013) In International Journal of Quantum Chemistry 113(4). p.474-478
Abstract
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... (More)
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. (Less)
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author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
density functional calculations, photosynthesis, oxygen-evolving, complex, manganese, EXAFS spectroscopy
in
International Journal of Quantum Chemistry
volume
113
issue
4
pages
474 - 478
publisher
John Wiley & Sons Inc.
external identifiers
  • wos:000313898900011
  • scopus:84872926422
ISSN
0020-7608
DOI
10.1002/qua.24143
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
07ce379e-0c4d-4cab-82fb-e5ea3112bb38 (old id 3590130)
date added to LUP
2016-04-01 10:16:29
date last changed
2023-01-09 22:06:56
@article{07ce379e-0c4d-4cab-82fb-e5ea3112bb38,
  abstract     = {{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.}},
  author       = {{Li, Xichen and Sproviero, Eduardo M. and Ryde, Ulf and Batista, Victor S. and Chen, Guangju}},
  issn         = {{0020-7608}},
  keywords     = {{density functional calculations; photosynthesis; oxygen-evolving; complex; manganese; EXAFS spectroscopy}},
  language     = {{eng}},
  number       = {{4}},
  pages        = {{474--478}},
  publisher    = {{John Wiley & Sons Inc.}},
  series       = {{International Journal of Quantum Chemistry}},
  title        = {{Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach}},
  url          = {{https://lup.lub.lu.se/search/files/1704360/4226427.pdf}},
  doi          = {{10.1002/qua.24143}},
  volume       = {{113}},
  year         = {{2013}},
}