Preparation, crystal structure, thermal behaviors and DFT studies of 4,4′,5,5′-tetraacetamine-3,3′-bi(1,2,4-triazole)

摘要: Abstract 4,4′,5,5′-tetraacetamine-3,3′-bi(1,2,4-triazole) (TAcABTz) has been synthesized and characterized by X-ray diffraction, FT-IR 1H 13C NMR spectroscopy. TAcABTz Ethanol crystallizes in the monoclinic space group P21/n, x-ray result shows that two triazole rings are almost coplanar except methyl group. Thermal behaviors were also studied under non-isothermal conditions TG-DTA method, showing sharp exothermic peaks during thermal decomposition, kinetic parameters including activation energy (Ea) pre–exponential factor (A) 144.3 kJ mol−1 3.603 × 1012 s−1, respectively. In addition, geometry optimization, binding HOMO–LUMO analysis of conducted density functional theory DFT/B3LYP calculation method with 6-311 + G** basis set. DFT calculations results show conformer A is more stable than B.