Thermodynamic properties, decomposition kinetics of 2-(5-amino-2H-tetrazol-1-yl)-4-amine-3,5-dinitropyridine

A novel energetic material 2-(5-amino-2H-tetrazol-1-yl)-4-amine-3,5-dinitropyridine (ATDP) was synthesized and characterized by H-1 NMR, C-13 NMR, mass spectroscopy, and elemental analysis. The research by differential scanning calorimetry (DSC) shows that ATDP decomposed about 290 degrees C. The calculating results of kinetic parameters using Ozawa method, Kissinger method, and Starink method were quite consistent. Self-accelerated decomposition temperature (T-SADT), thermal ignition temperature (T-TIT), and critical temperature of thermal explosion (T-b) were 272.55 degrees C, 121.71 degrees C, and 137.67 degrees C, respectively. Geometric optimization, heat of formation, detonation velocity (D), detonation pressure (P), bond dissociation energy (BDE), and electrostatic potential (ESP) were explored using Gaussian 16. The results show that ATDP has a much larger Delta H-f,H-gas value than HMX(272.6 kJ mol(-1)). The D and P are predicted with the value of 7.50 km s(-1) and 24.47 GPa, respectively. The relatively high BDE value (270.77 kJ mol(-1)) indicates that ATDP has moderate thermal stability.