Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (04): 576-580.doi: 10.1016/S1872-1508(08)60025-X

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Crystal Structure and Thermal Decomposition of 5-Aminotetrazole Trinitrophloroglucinolate

HU Xiao-Chun; ZHANG Tong-Lai; QIAO Xiao-Jing; YANG Li; ZHANG Jian-Guo; CUI Yan; ZHANG Jin   

  1. State Key Laboratory of Explosion Science and Technology, School of Mechano-Electronic Engineering, Beijing Institute of Technology, Beijing 100081, P. R. China; The 3rd Department, Institute of Chemical Defense, Beijing 102205, P. R. China; The 6th Department, Research Institute of Chemical Defense, Beijing 102205, P. R. China
  • Received:2007-12-05 Revised:2007-12-12 Published:2008-04-07
  • Contact: ZHANG Tong-Lai

Abstract: 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 systemand 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-Dlayers 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 ℃·min-1, the compound experienced one endothermic process with peak temperature of 76 ℃ and one exothermal process with peak temperature of 203 ℃. 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.

Key words: Trinitrophloroglucinol, ATZ, TNPG, Preparation, Crystal structure, Thermal decomposition


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