Hole–electron analysis indices for the S0 → S1 excitation (with the highest fosc) of the studied compoundsa.
| Compound | Excitation | λ max(nm) | f os | E (eV) | D (Å) | E Coul (eV) | S r (a.u) | H (Å) | t (Å) | HDI | EDI |
|---|---|---|---|---|---|---|---|---|---|---|---|
| BDTC1 | S0 → S1 | 372.591 | 0.064 | 3.328 | 2.686 | 4.3125 | 0.48759 | 2.422 | 1.099 | 9.96 | 8.69 |
| BDTC2 | S0 → S1 | 362.888 | 0.087 | 3.417 | 2.547 | 4.3651 | 0.52521 | 2.449 | 0.993 | 9.66 | 8.30 |
| BDTC3 | S0 → S1 | 380.180 | 0.075 | 3.261 | 2.802 | 4.2040 | 0.48147 | 2.425 | 1.228 | 9.85 | 8.64 |
| BDTC4 | S0 → S1 | 381.197 | 0.076 | 3.252 | 2.863 | 4.2142 | 0.47441 | 2.470 | 1.228 | 9.86 | 8.68 |
| BDTC5 | S0 → S1 | 360.902 | 0.067 | 3.435 | 2.611 | 4.2812 | 0.50120 | 2.432 | 1.106 | 9.70 | 8.31 |
| BDTC6 | S0 → S1 | 382.809 | 0.038 | 3.239 | 4.101 | 4.2510 | 0.38413 | 2.568 | 2.419 | 9.97 | 9.81 |
| BDTC7 | S0 → S1 | 448.990 | 0.070 | 2.761 | 3.851 | 4.2713 | 0.42878 | 2.692 | 2.151 | 9.73 | 8.59 |
a
Electron delocalization index (EDI) and hole delocalization index (HDI).