Theoretical study by using DFT method on four compo unds based on Ethyl 2-methyl-3-carboxylate-4-phenyl -4H-5- cyano-6-amino-pyran is reported in this paper; one adding the Cl, CH 3 and NO 2 substituent for one of the most electronegative positions of the phenyl ring. The a im is to investigate their effects on the electroni c structure and the optoelectronics properties. The time-dependent DFT (TD-DFT/CAM-B3LYP /6-31G(d,p)) level has been used for predict the excitations properties. The theoretical knowledge of the HOMO and LUMO energy levels of th e components is cannot be ignored in investigating su itable materials for organic solar cells; so the HO MO, LUMO, the gap energy, the V oc (open circuit voltage) and λ max of absorption and other quantum parameters of the studied compound have been calculated and reported. These p roperties suggest these materials as good candidate s for organic solar cells.
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