Table 2 Relative energies (kcal/mol), group spin densities (ρ), and NBO charge (q) of optimized structures.
Name | Relative energya | ρFe | ρPorphrin | ρOb | ρImidazole | qFe | qPorphrin | qOc | qImidazole |
|---|---|---|---|---|---|---|---|---|---|
2Por•+FeIV=O | 0.00 | 1.1 | ‒1.0 | 0.9 | 0.0 | 0.3 | 0.7 | ‒0.3 | 0.3 |
4Por•+FeIV=O | ‒0.88 | 1.0 | 1.0 | 1.0 | 0.0 | 0.3 | 0.7 | ‒0.3 | 0.3 |
6Por•+FeIV=O | 11.67 | 2.8 | 1.4 | 0.8 | 0.0 | 0.3 | 0.8 | ‒0.4 | 0.3 |
2Por2+FeIII‒OH | ‒29.70 | 0.9 | 0.0 | 0.1 | 0.0 | 0.3 | 1.6 | ‒0.3 | 0.4 |
4Por2+FeIII‒OH | ‒25.16 | 0.8 | 2.0 | 0.2 | 0.0 | 0.3 | 1.6 | 0.3 | 0.4 |
6Por2+FeIII‒OH | ‒18.13 | 2.4 | 2.0 | 0.4 | 0.2 | 0.7 | 1.5 | ‒0.4 | 0.2 |
2Por2+FeIII‒OH2 | ‒54.77 | 1.0 | 0.0 | 0.0 | 0.0 | 0.5 | 1.6 | 0.0 | 0.0 |
4Por2+FeIII‒OH2 | ‒53.69 | 1.0 | 2.0 | 0.0 | 0.0 | 0.4 | 1.8 | 0.5 | 0.3 |
6Por2+FeIII‒OH2 | ‒55.18 | 2.6 | 2.2 | 0.0 | 0.2 | 0.8 | 1.8 | 0.2 | 0.2 |
2Por2+FeIII | ‒55.60 | 1.0 | 0.0 | ‒ | 0.0 | 0.7 | 1.7 | ‒ | 0.6 |
4Por2+FeIII | ‒45.65 | 2.6 | 0.2 | ‒ | 0.2 | 1.0 | 1.7 | ‒ | 0.3 |
6Por2+FeIII | ‒57.05 | 2.7 | 2.1 | ‒ | 0.2 | 1.0 | 1.6 | ‒ | 0.4 |
1Por2+FeII | ‒82.42 | 0.0 | 0.0 | ‒ | 0.0 | 0.5 | 1.1 | ‒ | 0.4 |
3Por•+FeIII | ‒102.55 | 1.0 | 1.0 | ‒ | 0.0 | 0.7 | 0.8 | ‒ | 0.5 |
5Por•+FeIII | ‒107.63 | 2.7 | 1.1 | ‒ | 0.2 | 1.0 | 0.7 | ‒ | 0.3 |
7Por•+FeIII | ‒103.46 | 4.0 | 1.8 | ‒ | 0.2 | 1.3 | 0.4 | ‒ | 0.3 |
2PorFeIII | ‒131.60 | 1.0 | 0.0 | ‒ | 0.0 | 0.7 | ‒0.2 | ‒ | 0.5 |
4PorFeIII | ‒142.23 | 2.7 | 0.1 | ‒ | 0.2 | 0.9 | ‒0.2 | ‒ | 0.3 |
6PorFeIII | ‒135.71 | 4.0 | 0.9 | ‒ | 0.1 | 1.3 | ‒0.6 | ‒ | 0.3 |
