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Results of DFT calculation for Fe(OEP)X complexes.
| Covalency | Total ligand-metal covalency | % S3p in C-S antibonding manifold | ||
|---|---|---|---|---|
| π | σ | |||
| Fe(OEP)SPh | 24 | 18 | 42 | 40 |
| Fe(OEP)L2 | 12 | 18 | 30 | 46 |
| Fe(OEP)Ester | 24 | 16 | 40 | 44 |
| Fe(OEP)SPh + 2H2O | 12 | 18 | 30 | 39 |
| Fe(OEP)L2 + dipole | 16 | 18 | 34 | 40 |
