Molecular Mechanism for Nitrogen fixation: first steps

Johannes Schimpl; Helena M. Petrilli; Peter E. Bloechl

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Molecular Mechanism for Nitrogen fixation: first steps

Johannes Schimpl·Helena M. Petrilli·Peter E. Bloechl

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Abstract

N2 association to the FeMo-cofactor of nitrogenase, including the recently identified central N ligand, has been investigated using first-principles electronic structure calculations. The oxidation state of the resting state of the cofactor and its electronic structure has been identified. A single proton is added to the sulfur bridges following each electron transfer to the cofactor. During N2 association, the cofactor undergoes large rearrangements resulting in opening the central Fe-cage of the cofactor. N2 binds axially while the bond of the bridging SH group breaks. It is then able to insert between the two Fe sites in a bridged configuration.

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Johannes Schimpl, Helena M. Petrilli, Peter E. Bloechl. 2003-05-08. Molecular Mechanism for Nitrogen fixation: first steps. https://arxiv.org/abs/physics/0304032

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