Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2Complexes

Mueller P, Neuba A, Floerke U, Henkel G, Kühne TD, Bauer M (2019)

Publication Type: Journal article

Publication year: 2019

Journal

Journal of Physical Chemistry A American Chemical Society

Book Volume: 123

Pages Range: 3575-3581

Journal Issue: 16

DOI: 10.1021/acs.jpca.9b00463

Abstract

High energy resolution fluorescence detected X-ray absorption near edge structure (HERFD-XANES) and Valence-to-Core X-ray emission (VtC-XES) spectroscopy are established as hard X-ray methods to investigate complexes that might be relevant as mimics for the biologically important Cu A site. By investigation of three carefully selected complexes of the type [Cu 2 (NGuaS) 2 X 2 ], characterized by a cyclic Cu 2 S 2 core portion and a varying adjunct ligand nature, it is proven that the HERFD-XANES and VtC-XES measurements in combination with extensive TD-DFT calculations can reveal details of the electronic states in such complexes, including HOMO and LUMO levels and spin states. By theoretical spectroscopy, the value of this methodic combination for future in situ studies is demonstrated.

Involved external institutions

Universität Paderborn DE Germany (DE)

How to cite

APA:

Mueller, P., Neuba, A., Floerke, U., Henkel, G., Kühne, T.D., & Bauer, M. (2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2Complexes. Journal of Physical Chemistry A, 123(16), 3575-3581. https://doi.org/10.1021/acs.jpca.9b00463

MLA:

Mueller, Patrick, et al. "Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2Complexes." Journal of Physical Chemistry A 123.16 (2019): 3575-3581.

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