Vibrational Architecture of [Fe₄S₄]^{0/1+/2+/3+/4+} Iron-Sulfur Cubanes.

ABSTRACT: We herein present a comprehensive analysis of the oxidation-state-dependence of the ⁵⁷Fe partial vibrational density of states (PVDOS), measured using nuclear resonance vibrational spectroscopy (NRVS), across a complete oxidation state 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 fundamental attributes. Modeling of our results at the broken-symmetry (BS) density functional theory (DFT) level allowed rationalizing the obse

SUBMITTER: Grunwald L 

PROVIDER: S-EPMC12854267 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature