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

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