Table 2.
Energies and Relevant Parameters for Structures along the Computational Reaction Coordinate for BZDO with O2a
| ΔE | ΔH | ΔG | O–O bond | Fe spin | Oprox spin | Odist spin | substrate spin | |
|---|---|---|---|---|---|---|---|---|
| 1b (S = 3) | −0.1 | 1.1 | 13.7 | 1.36 | 4.20 | 0.58 | 0.72 | 0.05 |
| 1b (S = 2) | 0.3 | 2.8 | 9.9 | 1.37 | 4.22 | −0.06 | −0.57 | −0.06 |
| 1b (S = 1) | 2.9 | 6.6 | 16.8 | 1.37 | 1.06 | 0.42 | 0.55 | 0.00 |
| TS1b (S = 3) | 4.4 | 8.3 | 16.9 | 1.45 | 4.22 | 0.34 | 0.35 | 0.67 |
| TS1b (S = 2) | 3.9 | 7.8 | 13.7 | 1.47 | 4.21 | 0.24 | −0.23 | −0.65 |
| TS1b (S = 1) | 12.3 | 16.7 | 26.3 | 1.48 | 0.96 | 0.12 | 0.42 | 0.55 |
| I1b (S = 3) | 3.1 | 6.4 | 15.4 | 1.49 | 4.23 | 0.14 | 0.29 | 0.92 |
| I1b (S = 2) | 2.1 | 4.7 | 11.9 | 1.50 | 4.23 | −0.04 | 0.29 | −0.90 |
| I1b (S = 1) | 5.6 | 10.6 | 19.9 | 1.51 | 2.72 | 0.20 | −0.05 | −0.92 |
| TS2b (S = 3) | 18.2 | 21.6 | 30.0 | 2.01 | 4.09 | 0.57 | 0.26 | 0.72 |
| TS2b (S = 2) | 13.8 | 16.0 | 29.1 | 1.93 | 3.90 | 0.05 | 0.17 | −0.44 |
| TS2b (S = 1) | 22.7 | 23.0 | 38.6 | 1.98 | 2.99 | 0.18 | −0.45 | −0.85 |
| I2b (S = 3) | 12.6 | 17.0 | 23.9 | 2.72 | 4.24 | 1.28 | 0.01 | 0.01 |
| I2b (S = 2) | −10.1 | −5.9 | 3.7 | 4.25 | 3.23 | 0.54 | 0.00 | 0.00 |
| I2b (S = 1) | −10.9 | −4.9 | 4.0 | 4.10 | 1.34 | 0.73 | 0.00 | 0.00 |
a
All energies are relative to the 5C FeII site + 3O2 in kcal/mol, and bond lengths are given in Å.