Computer quantum calculations of hydrazone derived compounds

In this study, 3-{(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazin-1-yl}-6-chloropyridazine was synthesized according to lierature using 3-chloro-6-hydrazinopyridazine and 4-bromoacetophenone as reagents. The synthesized compound was analyzed using the optimized date using the DFT/B3LYP/6-31G(d,p) method in the Gaussian 6.0 program and extensive spectroscopic methods such as ¹H-NMR, ¹³C-NMR, FT-IR, and UV-vis, HOMO-LUMO calculations. Experimental and theoretical data were compared according to the obtained calculations, and a good agreement between the two was observed.