Table 2. Strongest Lowest-Energy Electronic Transitions in Trioxa[11]helicene, Wavelength (λ, in nm), Oscillator Strength (f), Transition Electric Dipole Moments (μ, in debyes), Dominant MOs, and Symmetry (TD-B3LYP/6-311++G**/PCM(THF) Calculation).
| band | excitation # | λ (nm) | F | μ | dominant MOs | symmetry |
|---|---|---|---|---|---|---|
| I | 1 | 418.9 | 0.0660 | 2.31 | 142 → 143a (94%) | A |
| II | 2 | 402.5 | 0.1514 | 5.10 | 142 → 144 (90%) | B |
| III | 3 | 387.8 | 0.0990 | 3.21 | 141 → 143 (95%) | B |
| IV | 5 | 368.0 | 0.2163 | 6.66 | 142 → 145 (87%) | B |
| V | 6 | 338.8 | 0.0522 | 1.48 | 141 → 145 (91%) | A |
| VI | 9 | 317.3 | 0.1202 | 3.19 | 140 → 143 (45%), 142 → 146 (34%) | B |
| VII | 16 | 296.5 | 0.1353 | 3.36 | 138 → 144 (39%), 141 → 147 (25%) | B |
| VIII | 21 | 284.5 | 0.0722 | 1.72 | 142 → 150 (33%), 141 → 149 (23%) | A |
| IX | 29 | 268.0 | 0.1530 | 3.43 | 141 → 149 (16%), 142 → 148 (14%), 136 → 134 (12%) | A |
| X | 38 | 253.7 | 0.0945 | 2.01 | 142 → 153 (27%), 136 → 145 (20%), 137 → 145 (17%) | A |
| XI | 65 | 229.5 | 0.1396 | 2.68 | 142 → 162 (34%), 138 → 149 (17%), 139 → 149 (10%) | B |
| XII | 104 | 210.0 | 0.5086 | 8.93 | 135 → 148 (12%), 134 → 147 (10%), 135 → 147 (10%) | A |
a
Molecular orbital 142 is the highest occupied molecular orbital (HOMO), whereas 143 is the lowest unoccupied molecular orbital (LUMO).