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Calculated HOMO–LUMO gaps for nitrile imines 5a, j-l, and dipolarophile 6.
| LUMO, eV | HOMO, eV | LUMO6–HOMO5, eV | LUMO5–HOMO6, eV | |
|---|---|---|---|---|
| 6 | −1.88 | −7.20 | - | - |
| 5a (R1 = Cl) | −1.79 | −5.67 | 3.79 | 5.41 |
| 5j (R1 = CF3) | −2.03 | −5.79 | 3.90 | 5.17 |
| 5k (R1 = NO2) | −3.09 | −5.93 | 4.05 | 4.11 |
| 5l (R2 = NO2) | −2.64 | −6.11 | 4.22 | 4.56 |
