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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 21(17), p. 13937-13948

DOI: 10.1039/c5cp01045d

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High-Resolution X-ray Absorption Spectroscopy of Iron Carbonyl Complexes

Journal article published in 2015 by Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

We apply high-energy-resolution fluorescence-detected (HERFD) X-ray absorption near-edge spectroscopy (XANES) to study iron carbonyl complexes. Mono-, bi, and trinuclear carbonyl complexes and pure carbonyl complexes as well as carbonyl complexes containing hydrocarbon ligands are considered. The HERFD-XANES spectra reveal multiple pre-edge peaks with individual signatures for each complex, which could not be detected previously with conventional XANES spectroscopy. These peaks are assigned and analysed with the help of TD-DFT calculations. We demonstrate that the pre-edge peaks can be used to distinguish the different types of iron--iron interactions in carbonyl complexes. This opens up new possibilities for applying HERFD-XANES spectroscopy to probe the electronic structure of iron catalysts.