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DFT binding energies for nitrogen coordination to free heme.
| Compound | Heat of Reaction |
|---|---|
| quinoline | -15.8 |
| isoquinoline | -23.4 |
| pyridine | -23.7 |
| 3,5-lutidine | -23.8 |
| pyrazole | -25.0 |
| imidazole | -26.4 |
| 1-methylimidazole | -28.3 |
DFT from G03 using the B3LYP functional, LANLDZ basis set and ECP on Fe, and the 3-21G basis set on C, N, S, and H. Energies are reported in kcal/mol and are the difference between the five-coordinate sextet ground state plus the free ligand energy and the energy of the complex.
