Prediction of the properties and thermodynamics of formation for energetic nitrogen‐rich salts composed of triaminoguanidinium cation and 5‐nitroiminotetrazolate‐based anions

摘要: Abstract Density functional theory and volume-based thermodynamics calculations were performed to study the effects of different substituents linkages on densities, heats formation (HOFs), energetic properties, for a series nitrogen-rich salts composed triaminoguanidinium cation 5-nitroiminotetrazolate anions. The results show that -NO(2), -NF(2), or -N(3) group is an effective substituent increasing densities salts, whereas bridge groups density are coupled with those substituents. substitution -NH(2), -N(3), nitrogen helpful HOFs salts. calculated properties indicate -N=N- structural unit improving detonation performance all may be synthesized easily by proposed reactions. structure-property relationships provide basic information molecular design novel high-energy