In this study, the synthesis of 4 new heterocyclic compounds derived from quinoxalinedione were presented, which have been characterized by 1H and 13C NMR spectroscopy. The solar cells’ photovoltaic properties based on these novels organic compounds donor-π-acceptor dyes were studied. Density functional theory DFT method is realized to optimize electronic parameters, optical and photovoltaic properties for some new 8-hydroxyquinoline derivatives based on quinoxaline-2,3-dione. The results have shown that time-dependent DFT (TDDFT) investigations with polarizable continuum model PCM were significantly able to foretell the excitation energy and the spectroscopy of the molecule. The highest occupied molecular orbital HOMO and the lowest unoccupied molecular orbital LUMO energy levels of these molecules can ensure a positive impact on the dye regeneration and electron injection process. Injection driving force ΔGinject, light-harvesting efficiency LHE, reorganization energy λtotal and open-circuit photovoltage Voc provide qualitative predictions on these dyes’ reactivity. Among these 4 molecules, the compounds which can be used as organic solar cells have determined. HIGHLIGHTS We presented the synthesis and the characterization of a new series of heterocyclic compounds obtained by association of 8-hydroxyquinoline with quinoxalindione derivatives. The synthesis of this series of compounds was carried out by simple conditions but with good yields and the characterization data shows that there is good consistency between the spectroscopic data and the proposed structures These new compounds were obtained according to simple procedures with good yields and they have been the subject of a theoretical study This investigated process can be employed to predict the optical and photovoltaics properties on the other compounds and polymers, and it encourages to synthesis the novel organic solar cell materials GRAPHICAL ABSTRACT