Synthesis, characterization and properties of a new nitrogen-rich ANQ-based salt: 1-amino-2-nitroguanidinium 3,5-dinitro-1,2,4-triazole

A new nitrogen-rich ANQ-based energetic material 1-amino-2-nitroguanidinium 3,5-dinitro-1,2,4-triazole salt was synthesized and its chemical and physical properties were fully investigated. TG-DSC curves show that the thermal decomposition process of the title compound can be divided in to 4 stages and the third stage is the main procedure which shows a sharp exothermic peak at about 217.1 degrees C with a measured decomposition enthalpy of 1252 J Additionally, the calculated critical temperature of thermal explosion (411.1K) was also calculated. In view of the electronic density, energy gap between HOMO and LUMO (0.16311 a.u.) and electrostatic potential (ESP) on molecular surface, it is predicted that the title salt has a stable structure according to the stability criterion. Additionally, the title salt possesses high heat of formation (AM, 354.7 kJ moll and moderate detonation properties (D, 8.4 km s(-1); P, 29.8 GPa), suggesting that the title salt can be considered as a potential candidate of energetic materials.