Supervisor:
Southwest Ordnance Industry Bureau
Organizer:
Chongqing Ordnance Industry Society
Chongqing University of Technology
Chongqing University of Technology
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)
| DOI: | 10.11809/bqzbgcxb2024.02.039 |
| Keywords: | energetic materials; 4 Amino 3, 7 bis(1H tetrazol 5 yl) ［1, 2, 4］triazolo［5, 1 c］［1, 2, 4］triazine; crystal structure; thermal stability; Hirshfeld surface analysis |
| Abstract: | 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, 13 C 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) , b=23.278(3) , c=17.069(2) , 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. |
| Issue: | Vol. 45 No. 2 (2024) |
| Published: | 2024-02-28 |
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