As substantial building units, different shapes and topologies enhance optical and electronic properties. Hence, in this paper, twelve anisotropic molecules of different shapes (star or S, pi and H) based on D-pi-D and D-pi-A-pi-D topologies have been designed and investigated theoretically applying a double overlapping wave band strategy for organic photovoltaic applications. This analysis indicates that stronger electron withdrawing A1 fragment, D-pi-A-pi-D topology, star and n shaped molecules impart toward lower LUMO and smaller Eg values than those of D-pi-D type and X or H- shaped molecules. According to TD-DFT calculations, start-shaped molecules show broader spectra with intense peaks in both topologies covering not only visible region but also IR region of spectrum. Furthermore, the optical analysis also demonstrates that pi-pi* absorptions in short and middle wavelength region are because of central anisotropic multibranched donor (Bi)n-2DF-(Bi)n moiety, where A components exhibit absorptions in the ML wavelength region of spectrum. In General, smaller lambda(e) and lambda(h) values are exhibited for star and n-shaped molecules because of better dimensionality, whereas H and X-shaped (D1b) display more or less similar values. The predicted electron and hole mobility values for DAD1-S are as; mu(e) = 2.46 (cm(2)/Vs) and mu(h) = 0.0540 (cm(2)/Vs), respectively. Thus, results of these calculation prove that our theoretical studies provide a deep insights to confirm that investigated donor compounds would be appropriate vs PDIs acceptors for OSCs.