2018
DOI: 10.26434/chemrxiv.6217085.v1
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Revisiting the Dependence of Cu K-Edge X-Ray Absorption Spectra on Oxidation State and Coordination Environment

Abstract: X-ray absorption spectroscopy (XAS) at the Cu K-edge is an important tool for probing the properties of copper centers in transition metal chemistry and catalysis.However, the interpretation of experimental XAS spectra requires a detailed understanding of the dependence of spectroscopic features on the local geometric and electronic structure, which can be established by theoretical X-ray spectroscopy.Here, we present a systematic computational study of the Cu K-edge XAS spectra of selected Cu complexes based … Show more

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