In this study, theoretical work investigates by using density functional theory (DFT) method with B3LYP level and 6-31G(d,p) basis set of novel acceptor-donor organic materials based , thiophene, 4H-cyclopenta[2,1-b;3,4-b]dithiophene-4-one (CDP), thiophene and their substituents (Th-CDP-Th)-Ri with i=1-6, and linked to cyanoacrylic acid as acceptor group are examined. Different electron side groups (Ri) has introduced to investigate their effects on the structural and electronic structure. The

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... lectronic absorption and emission spectra of these compounds has studied by Time-Dependent Density Functional Theory (TD/DFT) calculations. Thus, our aim is to explore their electronic properties on the basis of the DFT quantum chemical calculations. Second, to elucidate the parameters that influences the photovoltaic efficiency to better understanding of the structure–property relationships. We think that the presented study of structural, electronic and optical properties for these compounds could help to design more efficient functional photovoltaic organic materials.