Table 5. Relative Energies (kcal mol–1) of the Different RO(H)-Bound States Considered in This Study When the [4Fe–4S] Is Oxidized50 and Reduced by One Electron.
| oxidizeda |
reduceda |
||||
|---|---|---|---|---|---|
| state (charge) | qox/qred | DFT/COSMO | DFT/SCRF | DFT/COSMO | DFT/SCRF |
| RO–P–EH (RO–) | –3/–4 | 7.9 | 0.0 | 29.5 | 13.0 |
| RO–PHEH (RO–) | –2/–3 | 0.0 | 2.2 | 16.6 | 10.3 |
| ROHP–E– (ROH) | –3/–4 | 8.4 | 0.0 | 17.6 | 4.1 |
| ROHPHE– (ROH) | –2/–3 | 5.3 | 6.1 | 5.8 | 0.0 |
| ROHP–EH (ROH) | –2/–3 | 2.9 | 5.5 | 5.3 | 0.3 |
| ROHPHEH (ROH) | –1/–2 | 0.0 | 13.3 | 0.0 | 4.5 |
a
Energies are given relative to the lowest-energy state and are presented only for the lowest-energy valence isomer for each protonation state. The relative energies of all valence isomers are given in Supporting Information, Table S4.