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- Brena, BarbaraUppsala universitet,Materialteori (författare)
Modeling near-edge fine structure x-ray spectra of the manganese catalytic site for water oxidation in photosystem II
- Artikel/kapitelEngelska2012
Förlag, utgivningsår, omfång ...
- 2012-10-03
- American Chemical Society (ACS),2012
- electronicrdacarrier
Nummerbeteckningar
- LIBRIS-ID:oai:DiVA.org:uu-186074
- https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-186074URI
- https://doi.org/10.1021/ja306794pDOI
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-106135URI
- https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-83007URI
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- Språk:engelska
- Sammanfattning på:engelska
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Anmärkningar
- QC 20121203
- AuthorCount:3;
- The Mn 1s near-edge absorption fine structure (NEXAFS) has been computed by means of transition-state gradient-corrected density functional theory (DFT) on four Mn 4Ca clusters modeling the successive S 0 to S 3 steps of the oxygen-evolving complex (OEC) in photosystem II (PSII). The model clusters were obtained from a previous theoretical study where they were determined by energy minimization. They are composed of Mn(III) and Mn(IV) atoms, progressing from Mn(III) 3Mn(IV) for S 0 to Mn(III) 2Mn(IV) 2 for S 1 to Mn(III)Mn(IV) 3 for S 2 to Mn(IV) 4 for S 3, implying an Mn-centered oxidation during each step of the photosynthetic oxygen evolution. The DFT simulations of the Mn 1s absorption edge reproduce the experimentally measured curves quite well. By the half-height method, the theoretical IPEs are shifted by 0.93 eV for the S 0 → S 1 transition, by 1.43 eV for the S 1 → S 2 transition, and by 0.63 eV for the S 2 → S 3 transition. The inflection point energy (IPE) shifts depend strongly on the method used to determine them, and the most interesting result is that the present clusters reproduce the shift in the S 2 → S 3 transition obtained by both the half-height and second-derivative methods, thus giving strong support to the previously suggested structures and assignments.
Ämnesord och genrebeteckningar
- NATURVETENSKAP Kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences hsv//eng
- Absorption edges
- Absorption fine structure
- Catalytic sites
- Clusters modeling
- Energy minimization
- Fine structures
- Gradient-corrected density functional theory
- Inflection points
- Oxygen evolution
- Oxygen-evolving complexes
- Photosystem II
- Theoretical study
- Transition-state
- Water oxidation
- X-ray spectra
- Catalytic oxidation
- Density functional theory
- Manganese
- oxygen
- water
- article
- catalysis
- chemical structure
- energy
- molecular model
- oxidation
- photosynthesis
- roentgen spectroscopy
Biuppslag (personer, institutioner, konferenser, titlar ...)
- Siegbahn, Per E. M.Stockholms universitet,Fysikum(Swepub:su)ps (författare)
- Ågren, HansKTH,Teoretisk kemi och biologi(Swepub:kth)u1l2s96v (författare)
- Uppsala universitetMaterialteori (creator_code:org_t)
Sammanhörande titlar
- Ingår i:Journal of the American Chemical Society: American Chemical Society (ACS)134:41, s. 17157-171670002-78631520-5126
Internetlänk
- https://uu.diva-portal.org/smash/get/diva2:572519/FULLTEXT03.pdffulltext:preprint
- http://uu.diva-portal.org/smash/get/diva2:572519/FULLTEXT03
- https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-186074
- https://doi.org/10.1021/ja306794p
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-106135
- https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-83007
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