Refining the active site structure of iron-iron hydrogenase using computational infrared spectroscopy

Infrared (IR) spectroscopy is used for studying the iron-iron hydrogenase ([FeFe][H.sub.2]ase) active site. The comparisons of the computed IR spectra of the [super 12]CO and [super 13]CO inhibited form with the experimental IR spectra has shown that exogenous CO binds terminally to the distal iron center.