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Chem. Commun., 2006, 3696 - 3698, DOI: 10.1039/b604994j
On the electronic structure of the hydrogenase H-cluster
David E. Schwab, Cedric Tard, Eric Brecht, John W. Peters, Christopher J. Pickett and Robert K. Szilagyi
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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