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Vertical transitions and absorption properties of possible reactive species derived from the irradiation of azide 5 as calculated at the TD-B3LYP/TZVP level of theory.
| Species | λmax (nm) | Oscillator Strength (f) |
|---|---|---|
| Closed-shell singlet nitrene | 340 | 0.0065 |
| Open-shell singlet nitrene | 483 | 0.0323 |
| Triplet nitrene | 426 | 0.0828 |
| Nitrogen radical | 447 | 0.0978 |
| Nitrenium ion 10 | 441 | 0.0019 |
| Adduct 13 | 360 | 0.0443 |
| Adduct 14 | 409 | 0.0524 |
