CPDT-TCNQ and its derivatives are good candidates for charge-transfer acceptors. In this work, the electronic ground and excited states of CPDT-TCNQ as well as its difluoro and dimethyl derivatives are studied. The ground state optimized structures and energies were obtained using a restricted (closed-shell) density functional theory (DFT) as approximated by the various hybrid functionals (RB3LYP, RB3P86, RB3PW91). The 6-31G** and 6-31+G** basis sets were employed in calculations. All derivatives are planar and exhibit a quinoid structure in their electronic ground states. The energy and oscillator strength of the first 15 singlet-singlet electronic transitions have been investigated by applying the time-dependent density functional theory (TD-DFT) appro- ximations to the correspondingly optimized ground state geometries. The results show the strongest absorption in electronic spectra of molecules due to the HOMO-LUMO electronic transition of the thiophene backbone. CPDT-TCNQ and its derivatives are good candidates for charge-transfer acceptors. In this work, the electronic ground and excited states of CPDT-TCNQ as well as its difluoro and dimethyl derivatives are studied. The ground state optimized structures and energies were acquired using Density functional theory (DFT) as approximated by the various hybrid functionals (RB3LYP, RB3P86, RB3PW91). The 6-31G ** and 6-31 + G ** basis sets were employed in calculations. All derivatives are planar and exhibit a quinoid structure in their electronic ground states. The energy and oscillator strength of the first 15 singlet-singlet electronic transitions have been investigated by applying the time-dependent density functional theory (TD-DFT) appro-ximations to the correspondingly optimized ground state geometries. The results show the strongest absorption in electronic spectra of molecules due to the HOMO-LUMO electronic transition of the thiophene backbone.