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Reactivation pathway of the hydrogenase H-cluster: Density functional theory study by Stefan Motiu; Daniela Dogaru; Valentin Gogonea is a Physics and Astronomy article available to read on EtoBox.

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## Abstract This work puts forth a reaction pathway for the reactivation of exogenous ligand inhibited H‐cluster, the active site of Fe‐only hydrogenases. The H‐cluster is a dimetal complex, Fe–Fe, with the metal centers bridged by di(thiomethyl)amine. Exogenous ligands, H~2~O, and OH^−^, are bound to the distal iron (Fe~d~). Density functional theory (DFT) calculations on the native and ruthenium‐modified H‐cluster have been performed using the B3LYP functional with 6‐31+G\*\* and 6‐311+G\*\* basis sets. We have ascertained that there is a thermodynamically favorable pathway for the reactivation of the OH^−^ inhibited H‐cluster, which proceeds by an initial protonation of the Fe~d~–OH^−^ complex. The proposed reaction pathway has all its intermediate reactions ensue exothermically. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007

Who reads Reactivation pathway of the hydrogenase H-cluster: Density functional theory study?

Author

Stefan Motiu; Daniela Dogaru; Valentin Gogonea

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2006

Language

EN

Field

Physics and Astronomy (Physical Sciences)