Table 4 Absorption spectra data obtained by TD-DFT methods for the title compounds at CAM-B3LYP/6-31G(d,p) optimized geometries in the gas phase and in solvent phase (chloroform)
From: DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells
Compounds | In the gas phase | In solvent phase | MO/character | ||||
|---|---|---|---|---|---|---|---|
λabs (nm) | Eex (eV) | ƒ | λabs (nm) | Eex (eV) | ƒ | ||
P1 | 591.46 | 2.0963 | 1.0923 | 625.38 | 1.9826 | 1.2732 | HOMO → LUMO |
P2 | 584.40 | 2.1215 | 1.0513 | 618.01 | 2.0062 | 1.2540 | HOMO → LUMO |
P3 | 585.30 | 2.1183 | 1.0564 | 620.04 | 1.9996 | 1.2416 | HOMO → LUMO |
P4 | 581.15 | 2.1334 | 1.1148 | 615.49 | 2.0144 | 1.2817 | HOMO → LUMO |
P5 | 580.40 | 2.1362 | 1.0411 | 613.46 | 2.0211 | 1.2234 | HOMO → LUMO |
P6 | 548.16 | 2.2618 | 0.8707 | 574.33 | 2.1587 | 1.0239 | HOMO → LUMO |