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Density functional calculations on the binding of dinitrogen to the FeFe cofactor in Fe-only nitrogenase: FeFeCo(mu(6)-N-2) as intermediate in nitrogen fixation

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Density functional calculations on the binding of dinitrogen to the FeFe cofactor in Fe-only nitroge.htm (392bytes)
Date
2003-10-01
Author
Cao, ZX
曹泽星
Zhou, ZH
周朝晖
Wan, HL
万惠霖
Zhang, Q
Thiel, W
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  • 化学化工-已发表论文 [14469]
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Abstract
The geometries and stabilities of the FeFe cofactor at different oxidation states and its complexes with N-2 have been determined by density functional calculations. These calculations support an EPR-inactive resting state of the FeFe cofactor with four Fe2+ and four Fe3+ sites (4Fe(2+)4Fe(3+)). FeFeco(mu(6)-N-2) with a central dinitrogen ligand is predicted to be the most stable complex of the FeFe cofactor with N-2. It is easily formed by penetration of N-2 into the trigonal Fe-6 prism of the FeFe cofactor with an approximate barrier of 4 kcal mol(-1). The present DFT results suggest that an FeFeco(mu(6)-N-2) entity is a plausible intermediate in dinitrogen fixation by nitrogenase. CO is calculated to bind even more strongly than N-2 to the FeFe cofactor so that CO may inhibit the reduction of nitrogen by Fe-only nitrogenase.
Citation
Inorg. Chem., 2003, 42 (22):6986–6988
URI
http://dx.doi.org/doi:10.1021/ic034714x
https://dspace.xmu.edu.cn/handle/2288/12046

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