TABLE 1.
Calculated frequencies (in cm−1) in TURBOMOLE riBLYP/TZVP level are shown without and with (×1.022) scaling factor
Scaling factor was chosen to derive the experimental 804 cm−1 ν(Fe-O) vibrational frequency.
| Fe(IV) models | ν(Fe-16O)a | ν(Fe-18O)a | ν(Fe-16O) ×1,022 | ν(Fe-18O) ×1,022 |
|---|---|---|---|---|
| Ferryl + 0× H-bond | 787 | 755 (Δν = 32) | 804 | 772 (Δν = 32) |
| Ferryl + 1× H-bond | 779 | 750 (Δν = 29) | 796 | 766 (Δν = 30) |
| Ferryl + 2× H-bond | 763 | 728 (Δν = 35) | 780 | 744 (Δν = 36) |
| Ferryl π-cation radical (triplet) | 774 | — | 791 | — |
| Ferryl π-cation radical (quintet) | 774 | — | 791 | — |
a No scaling.