Crystal structure and thermal stability of 4-Amino-3,7-bis(1H-tetrazol-5-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine(DTTA)
To study the properties of the new energetic material 4-amino-3,7-bis(1H-tetrazol-5-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine(DTTA).The structure of the compounds was characterized by nuclear magnetic resonance spectroscopy(1H NMR,13C NMR),infrared spectroscopy(IR),high-resolution mass spectrometry(HRMS),and X-ray single crystal diffractometer.The crystal structure of DTTA·2DMSO was obtained by solvent volatilization of the DMSO solution.The results show that DTTA·2DMSO belongs to the monoclinic crystal system,the space group is P 21/n,a =4.630 2(5)Å,b =23.278(3)Å,c =17.069(2)Å,and the crystal density ρ=1.561 g·cm-3 at 140K.The powder density ρ =1.811 g·cm-3 at 25℃ was measured.The Hirshfeld surface was used to analyze various near-interaction in the crystal,and the dominant in the crystal was N…H&H…N role,accounting for up to 52.4％ .The thermal decomposition performance of DTTA was studied by thermogravimetric and differential scanning calorimetry(TG-DSC),and the decomposition peak temperature was 287℃.The theoretical detonation performance of DTTA was studied,and the detonation velocity was calculated to be 8 419 m·s-1 and the detonation pressure was calculated to be 24.8 GPa.The impact sensitivity was 24 J and the friction sensitivity was greater than 360 N.The activation energy EK was calculated by the Kissinger method and Ozawa method as 200.25 kJ·mol-1,ras 0.99,EO as 199.38 kJ·mol-1,and r as 0.99.DTTA has excellent comprehensive performance and can be used as a potentially high-energy-density explosive.
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