Effect of molybdenum and tungsten on the reduction of nitrate in nitrate reductase, a DFT study
The molybdenum and tungsten active site model complexes, derived from the protein X-ray crystal structure of the first W-containing nitrate reductase isolated from Pyrobaculum aerophilum, were computed for nitrate reduction at the COSMO-B3LYP/SDDp//B3LYP/Lanl2DZ(p) energy level of density functional...
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| Hauptverfasser: | , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
26 April 2017
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| In: |
Chemistry central journal
Year: 2017, Jahrgang: 11 |
| ISSN: | 1752-153X |
| DOI: | 10.1186/s13065-017-0263-7 |
| Online-Zugang: | Verlag, kostenfrei, Volltext: http://dx.doi.org/10.1186/s13065-017-0263-7 Verlag, kostenfrei, Volltext: https://doi.org/10.1186/s13065-017-0263-7 
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| Verfasserangaben: | Uzma Habib and Matthias Hoffmann |
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| 520 | |a The molybdenum and tungsten active site model complexes, derived from the protein X-ray crystal structure of the first W-containing nitrate reductase isolated from Pyrobaculum aerophilum, were computed for nitrate reduction at the COSMO-B3LYP/SDDp//B3LYP/Lanl2DZ(p) energy level of density functional theory. The molybdenum containing active site model complex (Mo-Nar) has the largest activation energy (34.4 kcal/mol) for the oxygen atom transfer from the nitrate to the metal center as compared to the tungsten containing active site model complex (W-Nar) (12.0 kcal/mol). Oxidation of the educt complex is close to thermoneutral (-1.9 kcal/mol) for the Mo active site model complex but strongly exothermic (-34.7 kcal/mol) for the W containing active site model complex, however, the MVI to MIV reduction requires equal amount of reductive power for both metal complexes, Mo-Nar or W-Nar. | ||
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