Molecular orbital energies, hardness (η), and global softness (S) of I12a–d and Ind.
| Compound | EHOMO (a.u) | ELUMO (a.u) | ΔE(ELUMO − EHOMO) (a.u) | η = ΔE(ELUMO − HOMO)/2 | S = 1/ΔE = (1/2η) |
|---|---|---|---|---|---|
| I12a | −0.20951 | −0.10377 | 0.10574 | 0.05287 | 9.45716 |
| I12b | −0.21870 | −0.10426 | 0.11444 | 0.05722 | 8.73820 |
| I12c | −0.22405 | −0.10493 | 0.11912 | 0.05956 | 8.39490 |
| I6d | −0.23005 | −0.10720 | 0.12285 | 0.06143 | 8.14001 |
| I8d | −0.22998 | −0.10718 | 0.12280 | 0.06140 | 8.14332 |
| I10d | −0.22997 | −0.10716 | 0.12281 | 0.06141 | 8.14266 |
| I12d | −0.22995 | −0.10714 | 0.12281 | 0.06141 | 8.14266 |
| I14d | −0.22995 | −0.10713 | 0.12282 | 0.06141 | 8.14200 |
| I16d | −0.22996 | −0.10712 | 0.12284 | 0.06142 | 8.14067 |