Table 3 Computed energies (kcal/mol) relative to the educt–substrate complex for the nitrate reduction
From: Effect of molybdenum and tungsten on the reduction of nitrate in nitrate reductase, a DFT study
Educt complex 4 | Substrate complex 5 | Transition state complex 6 | Product complex 7 | Oxidized product without nitrite 3 | Reduced product with water 1 | Reduced product 4 | ||
|---|---|---|---|---|---|---|---|---|
M=Mo | 0.0 | −9.7 | 30.2 | −11.6 | −36.0 | −151.5 | −142.0 | //B3LYPa |
0.0 | −9.6 | 34.4 | −7.6 | −49.1 | −141.0 | −125.7 | SDDb | |
0.0 | −4.6 | 32.1 | −1.9 | 2.7 | −147.8 | −140.0 | COSMOc | |
M=W | 0.0 | −7.8 | 7.0 | −52.6 | −36.3 | −150.3 | −142.0 | //B3LYPa |
0.0 | −7.6 | 12.0 | −43.3 | −27.7 | −139.1 | −125.7 | SDDb | |
0.0 | 0.2 | 11.0 | −34.7 | −28.4 | −144.3 | −140.0 | COSMOc |