DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-shaped imidazole-based push-pull chromophores.

A theoretical analysis of a series of imidazole-based Y-shaped chromophores, D1-D8, is performed in order to investigate their non(linear) optical, fluorescence, and charge-transport properties. The calculations have been carried out employing DFT and TD-DFT methods at CAM-B3LYP and M06-2X levels of theory. FMO analysis reveals that in ground state, the highest occupied molecular orbital is localized on the 4,5-dimethylanilino donor moiety and imidazole core while the lowest unoccupied molecular orbital spreads on π-linker and nitro acceptor moieties.