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| 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] | |
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