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  Evaluation of new low-valent computational models for the oxygen-evolving complex of photosystem II

Pantazis, D. A. (2020). Evaluation of new low-valent computational models for the oxygen-evolving complex of photosystem II. Chemical Physics Letters, 753(8): 137629. doi:10.1016/j.cplett.2020.137629.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0006-B455-F Version Permalink: http://hdl.handle.net/21.11116/0000-0006-B457-D
Genre: Journal Article

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 Creators:
Pantazis, Dimitrios A.1, Author              
Affiliations:
1Research Group Pantazis, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541711              

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Free keywords: Photosynthesis; Water oxidation; Manganese; Oxidation states; Exchange coupling
 Abstract: The oxidation states of the Mn4CaO5 cluster of the photosynthetic oxygen-evolving complex remain controversial. New quantum chemical models for the dark-stable S1 state suggest that a low-valent Mn(III-IV-III-II) form, opposed to the commonly accepted high-valent Mn(III-IV-IV-III) assignment, agrees with available structural data. We examine the magnetic properties of the models and the consequences for electronic structure and catalytic progression of assuming a neutral second-sphere residue D1-His337. The low-valent model reproduces the experimental diamagnetic ground spin-state. However, the protonation assignment introduces a critical flaw because neutral His337 becomes itself the locus of subsequent oxidation, in contradiction to physiological catalytic progression.

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Language(s): eng - English
 Dates: 2020-03-242020-05-202020-05-212020-08-16
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.cplett.2020.137629
 Degree: -

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Title: Chemical Physics Letters
  Other : Chem. Phys. Lett.
Source Genre: Journal
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Publ. Info: Amsterdam : North-Holland
Pages: - Volume / Issue: 753 (8) Sequence Number: 137629 Start / End Page: - Identifier: ISSN: 0009-2614
CoNE: https://pure.mpg.de/cone/journals/resource/954925389241