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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