Table 1. Selected Bond Lengths of the Optimized Structures (in Solvent) for Fe2+ (H2O)6 and Fe3+ (H2O) 6.
| bond length (Å) | Fe2+ | Fe3+ |
|---|---|---|
| Fe–O2 | 2.129 | 2.017 |
| Fe–O5 | 2.152 | 2.018 |
| Fe–O8 | 2.129 | 2.017 |
| Fe–O11 | 2.153 | 2.018 |
| Fe–O14 | 2.146 | 2.016 |
| Fe–O17 | 2.146 | 2.016 |
| bond length (Å) | Fe2+ | Fe3+ |
|---|---|---|
| Fe–O2 | 2.129 | 2.017 |
| Fe–O5 | 2.152 | 2.018 |
| Fe–O8 | 2.129 | 2.017 |
| Fe–O11 | 2.153 | 2.018 |
| Fe–O14 | 2.146 | 2.016 |
| Fe–O17 | 2.146 | 2.016 |