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- W1987871569 abstract "In very recent work by Einsle et al. (Science 2002, 297, 1696), a new X-ray crystallographic structure of the FeMo cofactor of nitrogenase with a central ligand was presented. The central ligand is a light atom (N, O, or C), and Einsle et al. suggest that it is nitrogen. We present density functional calculations on the FeMo cofactor, and we investigate N, O, and C as central ligands. We show that both N and O lead to energetically stable FeMo cofactor structures, whereas C is energetically unfavorable. By comparison of bond geometries with the crystallographically determined values, we show that the central ligand is most likely nitrogen." @default.
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- W1987871569 date "2003-01-15" @default.
- W1987871569 modified "2023-10-16" @default.
- W1987871569 title "Modeling a Central Ligand in the Nitrogenase FeMo Cofactor" @default.
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- W1987871569 doi "https://doi.org/10.1021/ja029041g" @default.
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