Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/3590130
- author
- Li, Xichen ; Sproviero, Eduardo M. ; Ryde, Ulf LU ; Batista, Victor S. and Chen, Guangju
- organization
- publishing date
- 2013
- 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}}, }