Table 1.
Spin multiplicity (2S+1), SOMO1/HOMO energy (ESOMO/HOMO, in eV), LUMO energy (ELUMO, in eV), SOMO-LUMO energy gap (Eg, in eV), and NBO charge on the M atom (qM) for the bare [MPcs]a (M = Sc, Ti, and V; a = –1, 0, and +1) complexes.
| [MPc] | 2S+1 | Eg | ESOMO/HOMO | ELUMO | qM |
|---|---|---|---|---|---|
| [ScPc]−1 | 1 | 1.26 | –0.96* | 0.30 | 1.75 |
| [ScPc]0 | 2 | 1.18 | –4.03 | –2.85 | 1.81 |
| [ScPc]+1 | 1 | 1.82 | –7.86* | –6.04 | 1.89 |
| [TiPc]−1 | 4 | 2.20 | –1.13 | 1.07 | 1.15 |
| [TiPc]0 | 3 | 2.37 | –4.79 | –2.42 | 1.37 |
| [TiPc]+1 | 2 | 1.58 | –7.97 | –6.39 | 1.42 |
| [VPc]−1 | 5 | 2.17 | –1.23 | 0.94 | 0.82 |
| [VPc]0 | 2 | 2.34 | –5.13 | –2.79 | 0.96 |
| [VPc]+1 | 3 | 1.19 | –8.32 | –7.12 | 1.06 |
* Values with asterisks are related to the energy of HOMO.
1 SOMO: singly-occupied molecular orbital.