| The experimental parameters | Calculated parameter for Monomer 2 | The calculated parameters for Monomer 1 (td = (nstates = 6) B3LYP/6–31 + G(d, p) scrf = (cpcm,solvent = methanol) maxdis k = 22 GB geom = connectivity) | (nm) | Transitions | (nm) | (nm) | Excitation energy (eV) | Oscillator strength | Major contributions [31] |
| | ⟶ | 236.49 | 236.51 | 5.2421 | 0.0046 | H-1->LUMO (35%), HOMO->L + 1 (41%) H-2->LUMO (3%), H-1->L + 1 (4%), H-1->L + 2 (5%), HOMO->LUMO (9%) | | ⟶ | 228.64 | 228.14 | 5.4345 | 0.0144 | H-3->LUMO (50%), H-3->L + 2 (18%) H-7->LUMO (2%), H-7->L + 2 (2%), H-6->LUMO (3%), H-6->L + 2 (3%), H-1->LUMO (4%), HOMO->LUMO (7%) | | ⟶ | 219.7 | 221.79 | 5.5902 | 0.0065 | H-2->L + 2 (25%), H-2->L + 4 (39%) H-2->LUMO (3%), H-2->L + 3 (5%), H-2->L + 5 (6%), H-1->L + 2 (4%), H-1->L + 4 (5%) | | ⟶ | 216.37 | 219.16 | 5.6571 | 0.0741 | HOMO->LUMO (66%) H-3->LUMO (6%), H-2->LUMO (6%), H-2->L+ 4 (2%), H-1->L + 1 (5%), HOMO->L+ 1 (6%), HOMO->L + 2 (3%) | 212 | ⟶ | 212.63 | 216.85 | 5.7175 | 0.0120 | H-2->LUMO (67%), H-1->LUMO (12%) H-3->LUMO (6%), H-2->L + 4 (5%), HOMO->LUMO (2%) | | ⟶ | 210.78 | 207.28 | 5.9814 | 0.0257 | H-1->LUMO (13%), H-1->L + 1 (18%), HOMO->L + 2 (50%) H-2->LUMO (4%), H-1->L + 2 (6%) |
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