Table E.1.
Details of the low-energy relevant TDDFT excitations of the C2n-2P molecules (a).
| 1st relevant peak | 2nd relevant peak | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 2n | E (eV) | f | d | Main contributions | Ai |  |
E (eV) | f | d | Main contributions | Ai |  |
| 4 | 3.87 | 0.81 | 2.924 | HOMO–2 → LUMO | 0.828 | 69% | 5.46 | 3.09 | 4.804 | HOMO–4 → LUMO+16 | 0.574 | 33% |
| 6 | 3.48 | 0.87 | 3.195 | HOMO–2 → LUMO | 0.788 | 87% | 4.89 | 5.53 | -6.793 | HOMO–4 → LUMO+4 | 0.656 | 43% |
| 8 | 3.14 | 0.52 | -2.609 | HOMO → LUMO | -0.730 | 53% | 4.53 | 7.39 | 8.160 | HOMO → LUMO | 0.520 | 27% |
| HOMO–3 → LUMO+3 | -0.531 | 28% | HOMO–3 → LUMO+3 | -0.643 | 41% | |||||||
| 10 | 2.87 | 0.32 | 2.126 | HOMO → LUMO | 0.695 | 48% | 4.27 | 9.07 | -9.316 | HOMO → LUMO | -0.546 | 30% |
| HOMO–3 → LUMO+1 | -0.575 | 33% | HOMO–3 → LUMO+1 | -0.626 | 39% | |||||||
| 12 | 2.66 | 0.20 | -1.764 | HOMO → LUMO | -0.671 | 45% | 4.05 | 6.85 | -8.311 | HOMO → LUMO | -0.542 | 29% |
| HOMO–3 → LUMO+1 | 0.598 | 36% | HOMO–3 → LUMO+1 | -0.577 | 33% | |||||||
| 14 | 2.50 | 0.14 | -1.490 | HOMO → LUMO | -0.653 | 43% | 3.88 | 9.09 | 9.778 | HOMO → LUMO | 0.557 | 31% |
| HOMO–3 → LUMO+1 | 0.609 | 37% | HOMO–3 → LUMO+1 | 0.588 | 35% | |||||||
| 20 | 2.21 | 0.05 | 0.987 | HOMO → LUMO | 0.612 | 37% | 3.46 | 7.53 | -9.431 | HOMO → LUMO | -0.447 | 20% |
| HOMO–3 → LUMO+1 | -0.610 | 37% | HOMO–3 → LUMO+1 | -0.468 | 22% | |||||||
| HOMO–4 → LUMO+2 | 0.462 | 21% | ||||||||||
| 1st relevant peak | 3rd relevant peak | |||||||||||
| 30 | 2.02 | 0.02 | 0.562 | HOMO → LUMO | -0.550 | 30% | 3.31 | 18.79 | 15.220 | HOMO → LUMO | -0.554 | 31% |
| HOMO–3 → LUMO+1 | 0.580 | 34% | HOMO–3 → LUMO+1 | -0.583 | 34% | |||||||
Notes. For each absorption peak, the peak energy (E, eV), the oscillator strength (f), transition dipole moment (d), the main contributions to the excitation with their amplitudes (Ai), and their contribution to the excitation (
, in percent) are reported. For instance, the first excitation of the C10-2P is contributed to at 48% by HOMO → LUMO and at 33% by HOMO–3 → LUMO+1, while the second excitation consists of 30% HOMO → LUMO and 39% of HOMO–3 → LUMO+1.
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