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          Document History for Document ID 712917

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Document Version Version Comment Date Status
712917.0 Automatic journal name synchronization 06.02.2016 20:15 Released

ID: 712917.0, MPI für bioanorganische Chemie / MPI für bioanorganische Chemie
Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems
Authors:Martin-Diaconescu, Vlad; Gennari, Marcello; Gerey, Bertrand; Tsui, Emily; Kanady, Jacob; Tran, Rosalie; Pecaut, Jacques; Maganas, Dimitrios; Krewald, Vera Lucia; Goure, Eric; Duboc, Carole; Yano, Junko; Agapie, Theodor; Collomb, Marie-Noelle; DeBeer, Serena
Language:English
Date of Publication (YYYY-MM-DD):2015
Title of Journal:Inorganic Chemistry
Journal Abbrev.:Inorg. Chem.
Volume:54
Issue / Number:4
Start Page:1283
End Page:1292
Review Status:Internal review
Audience:Experts Only
Abstract / Description:Herein, Ca K-edge X-ray absorption spectroscopy (XAS) is developed as a means to characterize the local environment of calcium centers. The spectra for six, seven, and eight coordinate inorganic and molecular calcium complexes were analyzed and determined to be primarily influenced by the coordination environment and site symmetry at the calcium center. The experimental results are closely correlated to time-dependent density functional theory (TD-DFT) calculations of the XAS spectra. The applicability of this methodology to complex systems was investigated using structural mimics of the oxygen-evolving complex (OEC) of PSII. It was found that Ca K-edge XAS is a sensitive probe for structural changes occurring in the cubane heterometallic cluster due to Mn oxidation. Future applications to the OEC are discussed.
Comment of the Author/Creator:Date: 2015, FEB 16 2015
External Publication Status:published
Document Type:Article
Version Comment:Automatic journal name synchronization
Communicated by:N. N.
Affiliations:MPI für bioanorganische Chemie
External Affiliations:[Gennari,M.; Gerey,B.; Goure,E.; Duboc,C.;Collomb,M.N.;] Univ.Grenoble Alpes, DCM, F-38000 Grenoble, France.
[Tsui,E.; Kanady,J.; Agapie,T.;] CALTECH, Dept.Chem., Pasadena, CA 91125 USA.
[Tran,R.; Yano,J.; ] Univ.Calif Berkeley, Lawrence Berkeley Natl.Lab., Phys.Biosci.Div., Berkeley, CA 94720 USA.
[Pecaut,J.] CEA Grenoble, INAC, SCIB, Lab.Reconnaissance Ion & Chim.Coordinat LCIB, F-38054 Grenoble 9, France.
Identifiers:ISI:000349656600018 [ID No:1]
ISSN:0020-1669 [ID No:2]
DOI:10.1021/ic501991e [ID No:3]