Chelating Energetic Material Nickel Semicarbazide 2,4,6‐Trinitroresorcinol: Synthesis, Structure, and Thermal Behavior

Through a one‐pot reaction of NiCO 3 · 2Ni(OH) 2 · H 2 O, aminourea hydrochloride (SCZ · HCl) and 2,4,6‐trinitroresorcinol (TNR), a halogen‐free and lead‐free chelating energetic material (CEM) [Ni(SCZ) 3 ]TNR was synthesized. We confirmed the structure of [Ni(SCZ) 3 ]TNR by infrared spectroscopy, X‐ray diffraction, and elemental analysis. The complex is triclinic with P $\bar{1}$ (2)/ n space group. Cell parameters are: a = 1.04008(17) nm, b = 1.3719(2) nm, c = 1.4897(2) nm, V = 2.0337(6) nm 3 , Z = 4. The central nickel atom is six‐coordinate with three oxygen atoms of carbonyl groups and three terminal nitrogen atoms of the hydrazine groups from three SCZs to form a distorted octahedron. Differential scanning calorimetry and analysis applied to assess the thermal decomposition behavior. The DSC curve with a linear heating rate of 10 °C · min –1 shows that [Ni(SCZ) 3 ]TNR is thermally stable with one exothermic peak temperatures of 78.8 °C and two exothermic peak temperatures of 216.8 °C and 308.1 °C. The kinetic parameters were obtained by non‐isothermal reaction kinetics. The equation can be expressed as ln k = 24.49–243.3 × 10 3 / RT . Moreover, the values of the critical temperature of thermal explosion, Δ S ≠ , Δ H ≠ , Δ G ≠ , and the enthalpies of formation were obtained as 206.5 °C, –145.543 J · mol –1 · K –1 , 237.18 kJ · mol –1 , 305.84 kJ · mol –1 , and –2.65 MJ · kg –1 , respectively.