Table 3. Mulliken population analysis for unoccupied MOs of the UO2(S2PR 2)2(EtOH).
| Compound | MO | Energy (eV) | % S 3p | % S 3p average | |
|---|---|---|---|---|---|
| UO2(S2PPh2)2(EtOH) | 5f | 1a | −2.96 | 2.68 | 2.86 |
| 2a | −2.93 | 3.75 | |||
| 3a | −2.91 | 1.95 | |||
| 4a | −2.90 | 3.04 | |||
| 6d | 5a | 0.32 | 12.11 | 13.15 | |
| 6a | 0.67 | 9.00 | |||
| 7a | 0.73 | 13.43 | |||
| 8a | 1.73 | 14.43 | |||
| 9a | 1.86 | 16.78 | |||
| {\rm{C}}_\pi^{\,\ast} | 10a | −1.34 | 9.25 | 2.25 | |
| 11a | −0.80 | 0.39 | |||
| 12a | −0.77 | 0.62 | |||
| 13a | −0.59 | 0.51 | |||
| 14a | −0.56 | 0.50 | |||
| UO2[S2P(o-CF3C6H4)2]2(EtOH) | 5f | 1a | −3.30 | 1.95 | 2.81 |
| 2a | −3.27 | 4.09 | |||
| 3a | −3.25 | 2.48 | |||
| 4a | −3.24 | 2.73 | |||
| 6d | 5a | −0.80 | 13.00 | 12.71 | |
| 6a | −0.35 | 21.93 | |||
| 7a | 0.50 | 8.94 | |||
| 8a | 1.45 | 6.29 | |||
| 9a | 1.51 | 13.39 | |||
| {\rm{C}}_\pi^{\,\ast} | 10a | −1.88 | 6.95 | 3.65 | |
| 11a | −1.85 | 4.78 | |||
| 12a | −1.80 | 6.15 | |||
| 13a | −1.74 | 5.48 | |||
| 14a | −1.27 | 0.73 | |||
| 15a | −1.26 | 0.80 | |||
| 16a | −1.18 | 2.77 | |||
| 17a | −1.16 | 1.54 | |||