Calculated details of a mechanism for conversion of N2 to NH3 at the FeMo cluster of nitrogenase
- 1 January 1997
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Chemical Communications
- No. 2,p. 165-166
- https://doi.org/10.1039/a607136h
Abstract
Density functional calculations mapping the geometry/energy hypersurface of the Fe 7 MoS 9 (S-cysteine)- (homocitrate)(histidine) cluster in nitrogenase and its binding of N 2 , H + , e - and N–H intermediates reveal mechanistic details for the formation of NH 3 .Keywords
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