DFT quantum calculations are performed to optimize geometries and obtain properties depending on the electronic, optical and photovoltaic parameters for some quinoxaline derivatives. These novels organic donor-π-acceptor dyes used for dye-sensitized solar cells. The results have shown that the polarizable continuum model were reasonably capable of predicting the excitation energies, the absorption and the emission spectra of the molecules. The HOMO and LUMO energy levels of these dyes can ensure a positive effect on the process of electron injection and dye regeneration. The results indicate a strong polarization between carbonyl and phenyl ring which determines to a great extent the expected reactivity. Gaps energy, short-circuit current density, light-harvesting efficiency, injection driving force, total reorganization energy and open-circuit photovoltage permit qualitative predictions about the reactivity of these derivatives
