Ca K-edge XAS as a probe of calcium centers in complex systems

Vlad Martin-Diaconescu, Marcello Gennari, Bertrand Gerey, Emily Tsui, Jacob Kanady, Rosalie Tran, Jacques Pécaut, Dimitrios Maganas, Vera Krewald, Eric Gouré, Carole Duboc, Junko Yano, Theodor Agapie, Marie Noelle Collomb, Serena Debeer

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40 Citations (SciVal)


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.

Original languageEnglish
Pages (from-to)1283-1292
Number of pages10
JournalInorganic Chemistry
Issue number4
Publication statusPublished - 16 Feb 2015

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


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