Electronic and optical features of N,N′-bis(4-aminophenyl)1,4-quinonenediimine doped with silicotungsten polyacid: Experimental and numerical studies

► The optimization of the N,N′-bis(4-aminophenyl)1,4-quinonenediimine structure at DFT/B3LYP level gives a geometry conformation different from the BLYP result effect of the Hartree-Fock (HF) exchange term. ► The B3LYP functional reproduces the main features of the experimental IR spectra. ► This hybrid functional was used in order to study the structural and spectroscopics properties of the conjugated organic group N,N′-bis(4-aminophenyl)1,4-quinonenediimine, a silicotungsten polyacid group and an association of these two molecules. ► The time dependant TD-DFT was used in order to calculate the characteristic electronic transitions of the considered molecules and a comparative result with the experimental ones gives a good agreement.