Vibrational Architecture of [Fe <sub>4</sub> S <sub>4</sub> ] <sup>0/1+/2+/3+/4+</sup> Iron–Sulfur Cubanes

We herein present a comprehensive analysis of the oxidation-state-dependence of the <sup>57</sup>Fe partial vibrational density of states (PVDOS), measured using nuclear resonance vibrational spectroscopy (NRVS), across a complete oxidation state series of iron-sulfur cubane (Fe<sub>4</sub>S<sub>4</sub>) clusters, which covers the [Fe<sub>4</sub>S<sub>4</sub>]<sup>0/1+/2+/3+/4+</sup> 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 observed trends and supports the empirical correlations.

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Publication Details

Journal
Inorganic Chemistry
Published
2025-08-28
DOI
https://doi.org/10.1021/acs.inorgchem.5c02572
Citations
2
Primary Topic
Metalloenzymes and iron-sulfur proteins
Type
article
Field-Weighted Citation Impact
0.73

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article

Vibrational Architecture of [Fe 4 S 4 ] 0/1+/2+/3+/4+ Iron–Sulfur Cubanes

Nobumoto Nagasawa, Liam Grunwald, Stephen P. Cramer, Victor Mougel et al.
2 citations
Inorganic Chemistry
Metalloenzymes and iron-sulfur proteins
0.73
article

Vibrational Architecture of [Fe 4 S 4 ] 0/1+/2+/3+/4+ Iron–Sulfur Cubanes

Nobumoto Nagasawa, Liam Grunwald, Stephen P. Cramer, Victor Mougel, Yoshitaka Yoda, Vladimir Pelmenschikov, Kenji Tamasaku, Hongxin Wang
article en
2 citations

Abstract

We herein present a comprehensive analysis of the oxidation-state-dependence of the <sup>57</sup>Fe partial vibrational density of states (PVDOS), measured using nuclear resonance vibrational spectroscopy (NRVS), across a complete oxidation state series of iron-sulfur cubane (Fe<sub>4</sub>S<sub>4</sub>) clusters, which covers the [Fe<sub>4</sub>S<sub>4</sub>]<sup>0/1+/2+/3+/4+</sup> 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 observed trends and supports the empirical correlations.

Inorganic ChemistryVol. 64(36)
SPring-8 (JP), Institute of Spectroscopy (RU), Japan Synchrotron Radiation Research Institute (JP), BD Biosciences (United States) (US), Technische Universität Berlin (DE), Search for Extraterrestrial Intelligence (US)
National Science Foundation, European Cooperation in Science and Technology, Deutsche Forschungsgemeinschaft, National Institute of General Medical Sciences, H2020 European Research Council
Openalex Percentile: Top 29%
Metalloenzymes and iron-sulfur proteins
0.73
DOIOpen Access PDFOpenAlex
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