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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