期刊
INORGANIC CHEMISTRY
卷 54, 期 4, 页码 1283-1292出版社
AMER CHEMICAL SOC
DOI: 10.1021/ic501991e
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资金
- Max Planck Society
- Sloan Fellowship
- Universite Joseph Fourier of Grenoble
- ICMG [FR 2067]
- COST [CM1202]
- LABEX ARCANE [ANR-11-LABX-0003-01]
- French National Research Agency [ANR-09-JCJC-0087, ANR-13-BS07-0015-01]
- NIH [R01 GM102687A, F32GM100595]
- Dreyfus fellowship
- Cottrell fellowship
- NSF (GRFP)
- Sandia National Laboratory
- Office of Basic Energy Science (OBES), Division of Chemical Sciences, Geosciences, and Biosciences, DOE [DE-AC02-05CH11231]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515]
- Agence Nationale de la Recherche (ANR) [ANR-09-JCJC-0087] Funding Source: Agence Nationale de la Recherche (ANR)
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.
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