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  • Title: On the electronic structure of the hydrogenase H-cluster.
    Author: Schwab DE, Tard C, Brecht E, Peters JW, Pickett CJ, Szilagyi RK.
    Journal: Chem Commun (Camb); 2006 Sep 21; (35):3696-8. PubMed ID: 17047815.
    Abstract:
    X-ray absorption spectroscopic measurements and density functional calculations suggest that the hydrogenase H-cluster is best described as an electronically inseparable 6Fe-cluster due to extensive delocalization of frontier molecular orbitals of the iron centres, sulfide and the non-innocent dithiolate ligands.
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