A molybdenum-centred model for nitrogenase catalysis

被引：37

作者：

Durrant, MC ^{[1
]}

机构：

[1] John Innes Ctr Plant Sci Res, Dept Biol Chem, Nitrogen Fixat Lab, Norwich NR4 7UH, Norfolk, England

来源：

INORGANIC CHEMISTRY COMMUNICATIONS | 2001年 / 4卷 / 01期

基金：

英国生物技术与生命科学研究理事会;

关键词：

density functional theory; molybdenum; nitrogenase; nitrogen fixation; quantum calculations;

D O I：

10.1016/S1387-7003(00)00197-0

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Density functional theory has been used to relate the intrinsic N-2 binding affinities of the Fe and Mo sites of the iron-moryb-deaum cofactor of nitrogenase (FeMoco) to those of known N-2 complexes. The results indicate that initial N-2 binding to FeMoco is reversible. and that Mo is the preferred site. A mechanism for N-2 reduction is proposed in which a partially reduced MoNNH2 species undergoes cleavage across a MoFeS2 face of FeMoco. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：60 / 62

页数：3

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