Table 3. DFT Calculated Fe–Carbide and Fe–CO Bond-Lengths for Complexes 1–3 Denoted by Appropriate B/NB Identifier.
| DFT - b3lyp |
|||
|---|---|---|---|
| 1 - [Fe6C]2– | 2 - [Fe5C]2– | 3 - [MoFe5C]2– | |
| M–C (carbide) (Å) | |||
| Fe0–C | 1.900 (B) | 1.866 (B) | 1.918 (B) |
| Fe1–C | 1.940 (NB) | 1.902 (NB) | 1.917 (B) |
| Fe2–C | 1.908 (B) | 1.865 (NB) | 1.924 (B) |
| Fe3–C | 1.918 (B) | 1.905 (B) | 1.928 (NB) |
| Fe4–C | 1.937 (NB) | 1.992 (NB) | 1.983 (NB) |
| Fe5–C | 1.913 (B) | ||
| Fe–CO distance (Å) | |||
| Fe0–C | 1.839 (B) | 1.827 (B) | 1.837 (B) |
| Fe1–C | 1.775 (NB) | 1.776 (NB) | 1.802 (B) |
| Fe2–C | 1.830 (B) | 1.779 (NB) | 1.835 (B) |
| Fe3–C | 1.813 (B) | 1.812 (B) | 1.778 (NB) |
| Fe4–C | 1.777 (NB) | 1.765 (NB) | 1.772 (NB) |
| Fe5–C | 1.808 (B) | ||