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Abstract
We herein present a comprehensive analysis of the oxidation-state-dependence of the 57Fe partial vibra-tional density of states (PVDOS), measured using nuclear resonance vibrational spectroscopy (NRVS), across the com-plete redox series of iron-sulfur cubane (Fe4S4) clusters, which covers the [Fe4S4]0/1+/2+/3+/4+ redox levels. It is thereby revealed that the electronic/magnetic (and the thereof resulting geometric) symmetry of the respective complexes imprints onto their vibrational architecture, providing a rare experimental insight into the elusive relationship between these fun-damental attributes. Modelling of these results at the broken-symmetry (BS) density functional theory (DFT) level allowed rationalizing the observed trends and support these empirical correlations.
Supplementary materials
Title
Supporting Information Document
Description
Includes detailed descriptions of sample preparation, experimental and theoretical methods, cartesian coordinates for the DFT-optimized structures (XYZ format), as well as selected normal mode animations (GIF format).
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