Electronic Structure Calculations: Dinitrogen Reduction in Nitrogenase and Synthetic Model Systems
Published Online: 15 SEP 2009
Copyright © 2006 John Wiley & Sons, Ltd
Encyclopedia of Inorganic Chemistry
How to Cite
Tuczek, F. 2009. Electronic Structure Calculations: Dinitrogen Reduction in Nitrogenase and Synthetic Model Systems. Encyclopedia of Inorganic Chemistry. .
- Published Online: 15 SEP 2009
Theoretical studies on the binding and reduction of dinitrogen and alternative substrates at the iron-molybdenum cofactor (FeMoco) of nitrogenase are reviewed. Before considering the enzymatic pathways, the available mechanistic scenarios for N2 reduction in small-molecule model systems are discussed. These systems are divided into those involving an end-on terminal (Sections 2.1 and 2.2) and those involving a bridging coordination of N2 (Section 2.3). For the enzyme, calculations of Noodleman et al., Nørskov et al., Blöchl et al., Dance, and others are reviewed and compared to each other. Conclusions are drawn with respect to the most probable scenario of N2 reduction at the FeMoco and the open mechanistic questions in this research area.
- nitrogen fixation;
- dinitrogen complexes;
- bioinorganic chemistry;
- DFT (density functional theory)