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Abstract: This work describes the computational design of nitrogen‐rich carbonyl‐azides as promising energetic materials. Carbonyl‐azide group is introduced by replacing azide functionality in 5‐ and 6‐membered nitrogen‐rich heterocyclic compounds and inquired using density functional theory (DFT). The energetic properties including density, heat of formation (HOF), velocity of detonation, detonation pressure, explosive power, flame temperature and sensitivity have been computed with well‐known approaches. The predicted results reveal that the replacement of azide with carbonyl‐azide helping to acquire higher densities but undesirable towards achieving higher HOF and detonation properties. The sensitivity correlation with heat of detonation indicates that the carbonyl‐azide group is more beneficial for reducing the sensitivity than azide group. The predicted energetic properties of carbonyl‐azides were compared with corresponding azide explosives and imply their explosophoric nature. [ABSTRACT FROM AUTHOR]

Density-function-theory calculations were performed to find the performance of a series of 2,2'-(1,2,4,5-tetrazine-3,6diyl) dihydrazinecarboxamide-based nitrogen-rich macrocyclic compounds as an energetic plasticizer. Reliable methods have been used to predict energetic properties such as gas-phase and solid-phase heat of formation (HOF), density, detonation velocity, detonation pressure, explosive power, heat of combustion, heat of detonation, specific impulse, flame temperature, brisance, and sensitivity. All the designed macrocycles possess a nitrogen content of over 48%. The designed compounds show positive HOFs and high predicted densities ranging from 1.81g/cm3 to 1.86g/cm3. The predicted properties were compared with GAP, polyGLYN and their monomers which establish the designed macrocycles of interest for further investigations concerning their suitability as plasticizers in energetic formulations. [ABSTRACT FROM AUTHOR]

Based on the backbone of the nitrogen-rich triazole and tetrazole structure, their N-OH derivatives were designed to improve the properties of energetic materials. This work introduces five novel nitrogen-rich derivatives and their energetic salts as high-performance compounds. Reliable methods and correlations are used to predict the heat of formation, density, detonation, and combustion properties and explosive power. The predicted energetic properties are also compared with well-known explosives, TNT, TATB, RDX, and HMX, to evaluate the performance. A majority of the designed salts exhibited high positive heats of formation, good detonation properties, and high explosive power. Ammonium, hydrazinium, and hydroxylammonium salts ( 1- 3), which have relatively high densities (over 1.86 g/cm3), resulted in good detonation velocities (above 9.0 km/s) and pressures (above 35 GPa), making them competitive energetic materials. [ABSTRACT FROM AUTHOR]

New derivatives of 5,5′,5″-tris(tetrazolyl)amine (H3tta) are designed by replacing N-H with N-NO2 and N-OH groups. Two H3tta derivatives (B and F) were selected for the design of 1:1 (cation:anion) energetic salts. Their heats of formation (HOF) and densities were predicted and combined to estimate the velocities of detonation (VOD) and detonation pressures (DP). Impact sensitivity of H3tta compounds containing nitramine functionality was assessed using h50, free space in a crystal lattice, and heats of detonation (Q). The calculated explosive power index about picric acid showed that most of the H3tta compounds and salts can be used as potential energetic materials. Those compounds and salts were found to exhibit superior detonation performance when compared with RDX and HMX. According to our results, newly designed H3tta derivatives may be used to develop high-performance energetic materials with lower sensitivity. [ABSTRACT FROM AUTHOR]