Crystal Structure and Thermal Decomposition of 5-Aminotetrazole Trinitrophloroglucinolate

5-Aminotetrazole trinitrophloroglucinolate ((ATZ)TNPG) was prepared and characterized by elemental analysis and FT-IR spectroscopy. The crystal structure was determined by X-ray diffraction analysis and it belonged to orthorhombic system and Pbca space group with a=0.6624(2) nm, b=1.7933(4) nm, c=2.3117(5) nm, V=2.7458(9) nm3, Z=4, and Dc=1.849 g·cm−3. The molecular formula was confirmed to be (ATZ)TNPG·2H2O. 5-Aminotetrazole cation (ATZ+) and trinitrophloroglucinol anion (TNPG−) were linked into 2-D layers along b-axis and c-axis by hydrogen bonds. Then the layers were linked along a-axis by hydrogen bonds between the water molecules belonging to different layers. The thermal decomposition mechanism of the compound was studied by differential scanning calorimetry (DSC), thermogravimetry-thermogravimetric analysis (TG-DTG), and Fourier transform-infrared (FT-IR) spectroscopy techniques. Under nitrogen atmosphere with a heating rate of 10 °C·min−1, the compound experienced one endothermic process with peak temperature of 76 °C and one exothermal process with peak temperature of 203 °C. The former was confirmed to be a dehydrate process. The latter was the decomposition of TNPG− and ATZ+ in the compound. The exothermic enthalpy change of this process was −212.10 kJ·mol−1. The kinetic parameter calculation from Kissinger's method were, E=132.1 kJ·mol−1, ln(A/s−1)=12.54 with r=0.9990, and the calculation results from Ozawa-Doyle's method were, E=133.1 kJ·mol−1 with r=0.9992.