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Table 1 Geometrical features of the optimized model complexes of the reaction mechanism for the molybdenum containing nitrate reductase

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

  1. aWater containing reduced complex
  2. bHydroxide containing oxidized complex
  3. cOxygen containing oxidized complex
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BMC Chemistry

ISSN: 2661-801X

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