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Density functional theory methods were used to study on 2 N10 compounds, 1,1′-azobis(tetrazole) and 1,1′-azobis(5-methyltetrazole). We systematically investigated 10 novel substituted azobis(tetrazoles) with 10 catenated nitrogen atoms and various energetic groups (-CF3 1, -C(NO2)3 3, -N3 5, -NH2 6, -NHNH2 7, -NHNO2 8, -NO2 9, -OCH3 10, -OH 11, -ONO2 12). The optimized geometry, frontier molecular orbitals, electrostatic potential, Infrared and nuclear magnetic resonance spectrum were calculated for inspecting the molecular structure and stability as well as chemical reactivity. The effects of different substituents on the density, enthalpy of formation, heat of explosion, detonation velocity and pressure, and sensitivity of the azobis(tetrazole) derivatives have been investigated. Compound 9 with nitro was found to have remarkable detonation performances ( D = 9.61 km/s, P = 42.14 GPa), which are close to the excellent explosive CL-20. Results show that compounds 1, 3, 4, 7, 9, 11, and 12 have high potential to replace RDX. It is surprising that compounds 1, 3, 9, and 12 possess better energetic properties than HMX. These novel substituted azobis(tetrazoles) with unique N10 structure may be promising candidates of HEDMs with outstanding performance and acceptable sensitivities. [ABSTRACT FROM AUTHOR]

A series of amino-triazolium salts based on 4,5-dicyano-1,2,3-triazolate (C4N5-) anion were synthesized for first time by means of facile deprotonation reactions. The ionic compounds were characterized by single-crystal X-ray diffraction, vibrational spectroscopy, and elemental analysis. The thermal stability of the salts was assessed by differential scanning calorimetry, which showed good thermal stabilities up to above 180 °C. The heats of formation of these salts were computed using the methods of isodesmic reactions. In addition, the sensitivities of the studied salts toward impact and friction were determined, and all salts were found to be neither impact (> 40 J) nor friction sensitive (>360 N). [ABSTRACT FROM AUTHOR]

Nitrophenol energetic ionic salts based on the 5,6,7,8-tetrahydrotetrazolo[1,5- b][1,2,4]triazine (TZTN, 1) cation and nitrophenol anions have been synthesized in high yields by neutralization reactions. All the salts were characterized by X-ray single-crystal diffraction technology, IR spectroscopy, elemental analysis, and DSC measurements. The heats of formation of 2- 4 were calculated by using isodesmic reactions. The calculated detonation pressures of these salts range from 29.7 to 32.6 GPa and their detonation velocities fall between 8337 and 8613 m s-1; these properties make them competitive energetic materials. In addition, the sensitivities towards impact, friction, and flame were tested, and the results indicated that salts 2 and 3 have acceptable sensitivities, whereas salt 4 shows relatively high sensitivity towards impact and flame. [ABSTRACT FROM AUTHOR]