In this work, we studied the effect of different substituents on the electronic and optical properties of six new triphenylamine derivatives using quantum chemistry methods such as DFT and TD-DFT. These calculations were undertaken by the B3LYP exchange and correlation hybrid functional and the 6-31G(d,p) basis set.  This model allowed us to determine the optimized structures and electronic and optical properties (EHOMO, ELUMO, Egap, λabs,Voc, ...) of various compounds studied. We also simulated the UV-visible spectrum using the TD-DFT with different functionals by introducing the solvent effect (THF). The TD-CAM-B3LYP and WB97XD methods were found to be the most effective as they have given results that are more consistent with experience. The study shows that modifying the molecule skeleton can greatly improve the performance of the molecule. It also reveals that all of the studied compounds are promising candidates for an effective organic solar cell, especially the M6 which has shown excellent parameters compared to other suggested molecules.