This paper introduces five novel high-nitrogen content (N > 50%) tetrazole derivatives with desirable physicothermal properties, high detonation and combustion performance as well as suitable sensitivities with respect to external stimuli electric spark and heat. Suitable density functional theory (DFT) and empirical methods were used to predict their crystal density, melting point, condensed phase heat of formation, enthalpy of fusion, Gibbs free energy of formation, velocity of detonation, detonation pres-sure, Gurney velocity, heat of detonation, power (strength), brisance, impact sensitivity, electric spark sensitivity, heat sensitivity and specific impulse. Two compounds 5,5'-[(1Z,5Z)-3,4-dinitrohexaaza-1,5-diene-1,6-diyl]bis(1-nitro-1Htetrazole) and 3,3',7,7'-tetranitro-3,3a,3',3'a-tetrahydro-7H,7'H-6,6'-bitetrazolo [1,5-e]pentazine as compared to the other new derivatives can be introduced as high performance explosives for confined explosion and oxidizers in solid propellants.Keywords: Tetrazole derivative · High-nitrogen content material · High performance · Physicothermal property 2 Materials and Methods For prediction of crystalline densities of the new compounds 1 to 5, a new method on the basis of DFT at the B3LYP/6-31G(d,p) with the Gaussian program package was used [22,23]. The best available new and reliable empirical [a] M.

This work introduces two novel nitrogen-rich derivatives of tetrazine, i.e. 1,2-bis (6-nitro-1,2,4,5tetrazin-3-yl) diazene and 1,2-bis(6-nitro-1,2,4,5-tetrazin-3-yl)hydrazine, as high performance and safe energetic compounds. Reliable methods are used to study physical, thermodynamic, sensitivity, detonation and combustion properties of these compounds, which include crystal density, condensed phase heat of formation, impact sensitivity, electric spark sensitivity, heat of detonation, detonation temperature, detonation of velocity, pressure detonation, specific impulse, melting point, brisance and power. The predicted properties are also compared with 2,4,6-trinitrotoluene (TNT) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) as two wellknown melt-castable and high performance explosives, respectively. It is shown that these compounds can be seen as interesting organic explosives with relatively high detonation velocity and pressure as well as low sensitivity, which can be used for important industrial applications. Since these new compounds have a relatively high crystal density and melting point as well as great combustion performance, they can also be considered as suitable energetic ingredients in solid propellants. Hydrophobia ineractions of these compounds were also compouted and compared using the B3PW91/6-31g (d,p) level of theory as a method for quantum chemical calculations.

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 combus-tion, 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.

Five novel high-nitrogen content (N>50%) derivatives of tetrazole are introduced in the study reported here. The assessment of various properties of these compounds were performed, which include physicothermal properties (crystal density, condensed phase heat of formation, melting point, enthalpy of fusion and entropy of fusion), detonation performance (velocity and pressure of detonation, detonation temperature and power), sensitivity with respect to external stimuli (impact, shock, friction and electric spark) and combustion performance (specific impulse). The predicted results of these compounds are compared with dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) and octanitro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) as a high performance ionic salt and a neutral explosive, respectively. The novel energetic compounds were found to have higher detonation and combustion performance than either TKX-50 or HMX. The new explosives are therefore good candidates to obtain high detonation and combustion performance in plastic bonded explosives (PBXs) and composite solid propellants, respectively.