Unknown

Dataset Information

0

Effect of molybdenum and tungsten on the reduction of nitrate in nitrate reductase, a DFT study.


ABSTRACT: 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.

SUBMITTER: Habib U 

PROVIDER: S-EPMC5405038 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature

altmetric image

Publications

Effect of molybdenum and tungsten on the reduction of nitrate in nitrate reductase, a DFT study.

Habib Uzma U   Hoffman Matthias M  

Chemistry Central journal 20170426 1


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  ...[more]

Similar Datasets

| S-EPMC4599019 | biostudies-literature
| S-EPMC1186429 | biostudies-other
| S-EPMC3656317 | biostudies-literature
| S-EPMC4242332 | biostudies-literature
| S-EPMC9234957 | biostudies-literature
| S-EPMC8176780 | biostudies-literature
| S-EPMC1221527 | biostudies-other
| S-EPMC1172819 | biostudies-other
| S-EPMC7006629 | biostudies-literature
| S-EPMC3443133 | biostudies-literature