Benzil monohydrazone based Schiff bases were synthesized and characterized by H-1 NMR, C-13 NMR, FIRMS as well as by single crystal X-ray diffraction. The geometries of the compounds was optimized by the OFT method and the results were compared with the X-ray diffraction data. The HOMO and LUMO energy gap and also related parameters (electronic chemical potential (mu) and global hardness (eta), global electrophilicity index (omega) and softness (s)) were obtained from ground state calculations. In addition, the thermal properties of the compounds were investigated by DTA-TGA. The results showed that the compounds have good thermal properties for practical applications as optic dye. (C) 2018 Elsevier B.V. All rights reserved.