Electronic structure, bonding, spectroscopy and energetics of Fe-dependent nitrile hydratase active-site models.

@article{Greene2006ElectronicSB,
  title={Electronic structure, bonding, spectroscopy and energetics of Fe-dependent nitrile hydratase active-site models.},
  author={Shannon N. Greene and Nigel G. J. Richards},
  journal={Inorganic chemistry},
  year={2006},
  volume={45 1},
  pages={17-36}
}
Fe-type nitrile hydratase (NHase) is a non-heme Fe(III)-dependent enzyme that catalyzes the hydration of nitriles to the corresponding amides. Despite experimental studies of the enzyme and model Fe(III)-containing complexes, many questions concerning the electronic structure and spectroscopic transitions of the metal center remain unanswered. In addition, the catalytic mechanism of nitrile hydration has not yet been determined. We now report density functional theory (B3LYP/6-31G) calculations… CONTINUE READING