Preparation, crystal structure, thermal behavior and DFT calculations of two acetyl triazolone derviatives

Abstract In the present work, two acetyl triazolone derviatives as N -(1-acetyl-5-oxo-1H-1,2,4-triazol-4(5H)-yl)acetamide (DAcATO) and ( E )-4,4'-(diazene-1,2-diyl)bis(1-acetyl-1H-1,2,4-triazol-5(4H)-one) (DAcZTO) have been synthesized and characterized by X-ray diffraction, FT-IR and 1 H and 13 C NMR spectroscopy. Geometry optimization, HOMO–LUMO energies, Mulliken charges and electrostatic potential (MEP) of title compounds are conducted by density functional theory DFT/B3LYP calculation method with 6-311 + G** basis set. Thermal behaviors of title compounds were also studied by TG-DTA method.