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

Abstract

A novel energetic material 2-(5-amino-2H-tetrazol-1-yl)-4-amine-3,5-dinitropyridine (ATDP) was synthesized and characterized by 1H NMR, 13C NMR, mass spectroscopy, and elemental analysis. The research by differential scanning calorimetry (DSC) shows that ATDP decomposed about 290°C. The calculating results of kinetic parameters using Ozawa method, Kissinger method, and Starink method were quite consistent. Self-accelerated decomposition temperature (TSADT), thermal ignition temperature (TTIT), and critical temperature of thermal explosion (Tb) were 272.55°C, 121.71°C, and 137.67°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 ΔHf,gas value than HMX(272.6kJmol-1). The D and P are predicted with the value of 7.50kms-1 and 24.47 GPa, respectively. The relatively high BDE value (270.77kJmol-1) indicates that ATDP has moderate thermal stability.