Table 2. CAMY-B3LYP-D3/STO-TZ2P TDDFT Results, Including Wavelengths (λ), Oscillator Strengths (f), MO Compositions, and Symmetries.
| E (eV) | λ (nm)a | f | MO compositionb | state symmetry | ||
|---|---|---|---|---|---|---|
| weight (%) | from | to | ||||
| Complex C0 | ||||||
| 1.88 | 659.2 (a) | 0.56 | 94.6 | HOMO | LUMO | B |
| 3.5 | HOMO–1 | LUMO + 1 | B | |||
| 2.26 | 548.0 (b) | 0.03 | 58.6 | HOMO–1 | LUMO | A |
| 39.2 | HOMO | LUMO + 1 | A | |||
| 2.58 | 481.2 (c) | 1.58 | 58.5 | HOMO | LUMO + 1 | A |
| 39.2 | HOMO–1 | LUMO | A | |||
| 2.99 | 414.6 (d) | 1.04 | 91.7 | HOMO–1 | LUMO + 1 | B |
| 3.5 | HOMO | LUMO | B | |||
| Complex C1 | ||||||
| 1.64 | 758.0 (e) | 0.89 | 94.8 | HOMO | LUMO | A |
| 2.5 | HOMO | LUMO + 2 | A | |||
| 1.96 | 632.9 (f) | 0.34 | 84.0 | HOMO | LUMO + 1 | B |
| 8.9 | HOMO–1 | LUMO | B | |||
| 5.1 | HOMO–1 | LUMO + 2 | B | |||
| 2.35 | 527.5 (g) | 0.34 | 84.3 | HOMO–1 | LUMO | B |
| 11.5 | HOMO | LUMO + 1 | B | |||
| 2.37 | 523.5 (h) | 0.36 | 74.9 | HOMO–1 | LUMO + 1 | A |
| 22.0 | HOMO | LUMO + 2 | A | |||
| 2.71 | 457.8 (i) | 0.76 | 72.8 | HOMO | LUMO + 2 | A |
| 22.9 | HOMO–1 | LUMO + 1 | A | |||
| 3.11 | 398.4 (j) | 0.81 | 86.7 | HOMO–1 | LUMO + 2 | B |
| 4.8 | HOMO–1 | LUMO | B | |||
| Complex C2 | ||||||
| 1.48 | 839.7 (k) | 1.24 | 89.5 | HOMO | LUMO | B |
| 7.9 | HOMO | LUMO + 2 | B | |||
| 1.82 | 679.4 | 0.01 | 75.1 | HOMO | LUMO + 1 | A |
| 13.3 | HOMO–1 | LUMO | A | |||
| 5.3 | HOMO | LUMO + 3 | A | |||
| 2.01 | 616.5 (l) | 0.36 | 69.3 | HOMO–1 | LUMO | A |
| 19.6 | HOMO | LUMO + 1 | A | |||
| 8.8 | HOMO–1 | LUMO + 2 | A | |||
| 2.30 | 539.9 (m) | 0.31 | 43.8 | HOMO–1 | LUMO + 1 | B |
| 40.4 | HOMO | LUMO + 2 | B | |||
| 7.7 | HOMO–1 | LUMO + 3 | B | |||
| 5.3 | HOMO | LUMO | B | |||
| 2.41 | 514.4 (n) | 0.12 | 50.5 | HOMO–1 | LUMO + 1 | B |
| 43.8 | HOMO | LUMO + 2 | B | |||
| 2.63 | 471.3 (o) | 0.25 | 77.5 | HOMO | LUMO + 3 | A |
| 9.0 | HOMO–1 | LUMO | A | |||
| 7.8 | HOMO–1 | LUMO + 2 | A | |||
| 2.84 | 436.2 (p) | 0.90 | 76.0 | HOMO–1 | LUMO + 2 | A |
| 13.8 | HOMO | LUMO + 3 | A | |||
| 6.5 | HOMO–1 | LUMO | A | |||
| 3.11 | 398.9 (q) | 0.56 | 86.0 | HOMO–1 | LUMO + 3 | B |
| 5.1 | HOMO | LUMO + 2 | B | |||
| Complex C3 | ||||||
| 1.59 | 778.4 (r) | 1.04 | 86.4 | HOMO | LUMO | B |
| 10.1 | HOMO | LUMO + 3 | B | |||
| 1.74 | 714.1 (s) | 0.42 | 88.6 | HOMO | LUMO + 1 | A |
| 4.6 | HOMO | LUMO + 4 | A | |||
| 2.05 | 604.8 (t) | 0.59 | 63.7 | HOMO–1 | LUMO | A |
| 17.0 | HOMO | LUMO + 2 | A | |||
| 12.9 | HOMO–1 | LUMO + 3 | A | |||
| 2.12 | 583.8 | 0.00 | 79.3 | HOMO | LUMO + 2 | A |
| 14.7 | HOMO–1 | LUMO | A | |||
| 2.26 | 549.2 (u) | 0.46 | 69.5 | HOMO–1 | LUMO + 1 | B |
| 14.6 | HOMO | LUMO + 3 | B | |||
| 7.9 | HOMO–1 | LUMO + 4 | B | |||
| 2.46 | 504.9 (v) | 0.06 | 64.1 | HOMO | LUMO + 3 | B |
| 20.5 | HOMO–1 | LUMO + 1 | B | |||
| 6.4 | HOMO–1 | LUMO + 2 | B | |||
| 5.7 | HOMO | LUMO | B | |||
| 2.61 | 475.2 | 0.01 | 90.7 | HOMO–1 | LUMO + 2 | B |
| 4.0 | HOMO | LUMO + 3 | B | |||
| 2.72 | 455.6 | 0.03 | 65.6 | HOMO | LUMO + 4 | A |
| 16.5 | HOMO–1 | LUMO + 3 | A | |||
| 11.5 | HOMO–1 | LUMO | A | |||
| 2.88 | 430.8 (w) | 0.76 | 65.3 | HOMO–1 | LUMO + 3 | A |
| 25.0 | HOMO | LUMO + 4 | A | |||
| 3.17 | 391.4 (x) | 0.50 | 84.0 | HOMO–1 | LUMO + 4 | B |
| 4.7 | HOMO–1 | LUMO + 1 | B | |||
| 4.3 | HOMO | LUMO + 3 | B | |||