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Maike Bergeler, Dr. Martin T. Stiebritz and Prof. Dr. Markus Reiher Structure–Property Relationships of Fe4S4 Clusters ChemPlusChem 78

Version of Record online: 19 JUL 2013 | DOI: 10.1002/cplu.201300186

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A distorted view: The sensitivity of Fe4S4 cluster properties, such as potential energy, spin coupling, adiabatic detachment energy, inner-sphere reorganization energy, and reactivity, to structural distortions is investigated. A generalized anchoring scheme of an idealized model system (see figure; yellow, S; orange, Fe; white, H) is used to calculate the properties as functions of the distorted structures.

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