Abstract
Benzil monohydrazone based Schiff bases were synthesized and characterized by 1H NMR, 13C NMR, HRMS as well as by single crystal X-ray diffraction. The geometries of the compounds was optimized by the DFT 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 (μ) and global hardness (η), global electrophilicity index (ω) 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.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
