uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
Theoretical investigations of structure and mechanism of the oxygen-evolving complex in PSII
Department of Physics, Stockholm University, AlbaNova University Center.ORCID iD: atomicContriOrb1.eps atomicspectra.eps
2004 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 6, no 20, 4772-4780 p.Article in journal (Refereed) Published
Abstract [en]

Hybrid density functional theory has been used to study a proposed Mn3Ca-Mn cubane-like structure for the oxygen-evolving complex in photosystem II. A refined analysis of the structure is made regarding the position of the heavy atoms, the oxidation states of the manganese centers and the protonation states of the ligands. After finding the most stable S-2 structure, S-0 --> S-1 and S-1 --> S-2 transitions are proposed. Further, proposals for the higher S state transitions, S-2 --> S-3 and S-3 --> S-4 have been investigated, using the O-H bond dissociation energy as a probe. With an intact cubane-like structure, oxidation to a high valent Mn-oxo species has so far not been found to be energetically feasible. Instead, tentative proposals of the S-2 --> S-3 transition involving structural rearrangements are made.

Place, publisher, year, edition, pages
2004. Vol. 6, no 20, 4772-4780 p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-145468DOI: 10.1039/b406552bOAI: oai:DiVA.org:uu-145468DiVA: diva2:396508

Times Cited: 46

Available from: 2011-02-10 Created: 2011-02-09 Last updated: 2016-10-27

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Lundberg, Marcus
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 427 hits
ReferencesLink to record
Permanent link

Direct link