Dual Electron Uptake by Simultaneous Iron and Ligand Reduction in an N-Heterocyclic Carbene Substituted [FeFe] Hydrogenase Model Compound Academic Article uri icon


  • An N-heterocyclic carbene containing [FeFe]H(2)ase model complex, whose X-ray structure displays an apical carbene, shows an unexpected two-electron reduction to be involved in its electrocatalytic dihydrogen production. Density functional calculations show, in addition to a one-electron Fe-Fe reduction, that the aryl-substituted N-heterocyclic carbene can accept a second electron more readily than the Fe-Fe manifold. The juxtaposition of these two one-electron reductions resembles the [FeFe]H(2)ase active site with an FeFe di-iron unit joined to the electroactive 4Fe4S cluster.

author list (cited authors)

  • Tye, J. W., Lee, J., Wang, H., Mejia-Rodriguez, R., Reibenspies, J. H., Hall, M. B., & Darensbourg, M. Y.

publication date

  • January 1, 2005 11:11 AM