Tuesday, 24 May 2005 - 4:15 PM

This presentation is part of: Electronic Structure in Chemistry II

DFT studies of the active center in hydrogenase enzymes

Silviu Zilberman, Edward I. Stiefel, Morrel H. Cohen, and Roberto Car. Princeton University, Princeton, NJ

Hydrogenase enzymes has been the focus of intense studies in the last decade. The interest stems not only from the quest to understand metabolism in anaerobic bacteria, but also it may help in the quest for bio-inspired catalysts for hydrogen production. Though many of the structural aspects of Hydrogenase are known quite well, there are still some important structure related open questions. We report here detailed studies of the infrared spectrum of Hydrogenase at various oxidation states. In particular we show that the bridging ligand in the di-iron cluster could be identified by means of infrared spectroscopy in a properly designed experiment. We also present preliminary studies of an extended system that include (for the first time) the Fe4S4 cubane part of the active center.

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