In the present investigation five number of Schiff base derivatives was synthesized and characterized by FT-IR, and spectra. To identify the stable structure of the molecule meticulous conformational analysis was performed. The optimized geometrical parameters obtained by DFT calculations using B3LYP/6-31G(d,p) level method. The calculated HOMO and LUMO energies show that the charge transfers occur with in the molecule. Mulliken charges were also calculated using B3LYP/6-31G(d,p) level method. Besides, molecular electrostatic potential (MEP) were performed by the DFT method.