Calculated details of a mechanism for conversion of N₂ to NH₃ at the FeMo cluster of nitrogenase

Abstract

Density functional calculations mapping the geometry/energy hypersurface of the Fe₇MoS₉(S-cysteine)- (homocitrate)(histidine) cluster in nitrogenase and its binding of N₂, H⁺, e^- and N–H intermediates reveal mechanistic details for the formation of NH₃.

References

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