From: Effect of molybdenum and tungsten on the reduction of nitrate in nitrate reductase, a DFT study
Crystal structure | Reduced complexa 1a | Oxidized complexb 2a | Oxidized complexc 3a | Reduced complex 4a | Educt complex 5a | Transition state 6a | Product complex 7a | |
---|---|---|---|---|---|---|---|---|
Mo–S1 (Ǻ) | 2.405 | 2.409 | 2.417 | 2.446 | 2.379 | 2.370 | 2.420 | 2.430 |
Mo–S2 (Ǻ) | 2.537 | 2.387 | 2.431 | 2.418 | 2.347 | 2.348 | 2.452 | 2.629 |
Mo–S3 (Ǻ) | 2.395 | 2.380 | 2.413 | 2.591 | 2.345 | 2.349 | 2.422 | 2.421 |
Mo–S4 (Ǻ) | 2.484 | 2.394 | 2.420 | 2.441 | 2.375 | 2.371 | 2.457 | 2.475 |
Mo–OAsp (Ǻ) | 1.97 | 2.142 | 2.145 | 2.083 | 2.017 | 2.029 | 2.102 | 2.133 |
Mo–Owat/OH/O1 (Ǻ) | 1.874 | 2.335 | 1.990 | 1.755 | – | – | – | – |
Mo–O (Ǻ) | – | – | – | – | – | – | 1.918 | 1.737 |
O–NO2 − (Ǻ) | – | – | – | – | – | 1.310 | 1.723 | – |
OAsp–Owat/1 (Ǻ) | 1.596 | 2.428 | 2.458 | 2.684 | – | – | – | 2.786 |
OAsp–Mo–Owat/1(°) | 49.0 | 65.5 | 72.8 | 88.3 | – | – | – | 91.5 |
S1–S2–S3–S4(°) | −18.3 | −6.4 | 15.1 | −43.7 | −0.2 | 2.0 | 30.5 | 54.5 |