Table 5 Emission spectra data obtained by TD-DFT methods for the title compounds at B3LYP/6–31G(d,p) optimized geometries in chloroform solvent
From: DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells
Compounds | Excited state | Main composition | MO | ʎmax emis (nm) | ΔE (eV) | ƒ | Radiative life times (ns) | SS |
|---|---|---|---|---|---|---|---|---|
P1 | S1 S0 | LUMO → HOMO | 0.69404 | 805.02 | 1.5401 | 1.3298 | 7.33 | 179.64 |
P2 | S1 S0 | LUMO → HOMO | 0.68889 | 794.65 | 1.5602 | 1.2922 | 7.35 | 176.64 |
P3 | S1 S0 | LUMO → HOMO | 0.69578 | 801.53 | 1.5468 | 1.3050 | 7.40 | 181.49 |
P4 | S1 S0 | LUMO → HOMO | 0.68760 | 793.82 | 1.5619 | 1.3328 | 7.11 | 178.33 |
P5 | S1 S0 | LUMO → HOMO | 0.69658 | 790.72 | 1.5680 | 1.2771 | 7.36 | 177.26 |
P6 | S1 S0 | LUMO → HOMO | 0.69912 | 727.01 | 1.7054 | 1.0439 | 7.61 | 152.68 |