A Novel Class of Nitrogen-rich Explosives Containing High Oxygen Balance to Use as High Performance Oxidizers in Solid Propellants

In this study, density functional theory (DFT) calculations and the best available reliable predictive methods are used to assess performance, thermodynamics, physical and sensitivity of several high nitrogen content energetic tetrazole derivatives. Detonation pressure and velocity of these compounds are greater than 470 GPa and 10.2 km/s, respectively. Furthermore, suitable methods are used to study the condensed phase heat of formation, Gibbs free energy of formation, heat of sublimation, heat of combustion, melting point, enthalpy of fusion, entropy of fusion, specific impulse, Gurney velocity, strength, deflagration temperature, impact sensitivity and shock sensitivity of the novel compounds. The predicted results of the new compounds are compared with the calculated and experimental values of N,N-bis(1H-tetrazol-5-yl)amine (HTBA), dihydroxylammonium 5,5-bistetrazole-1,1-diolate (TKX-50) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) as high performance energetic compounds.