Table 10. Relative Energies (kcal mol–1) of Different RO(H)- and η2-Bound States in Both the Oxidized and 1e– Reduced States.
| oxidizeda |
reduceda |
||||
|---|---|---|---|---|---|
| state (charge) | q | 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 |
| ROHP–EH(η2-ring) | –2/–3 | 5.4 | 6.0 | 0.7 | –5.7 |
| ROHPHEH(η2-ring) | –1/–2 | 6.7 | 19.3 | –10.3 | –3.4 |
| ROHP–EH(η2-trans) | –2/–3 | 11.6 | 14.1 | 6.4 | 1.5 |
| ROHPHEH(η2-trans) | –1/–2 | 6.2 | 19.6 | –1.5 | 3.6 |
a
Energies are given relative to the lowest-energy RO(H)-bound state.