Computer-Aided Design of Energetic Tris(tetrazolyl)amine Derivatives and Salts

New derivatives of 5,5′,5″-tris(tetrazolyl)amine (H 3 tta) are designed by replacing N–H with N–NO 2 and N–OH groups. Two H 3 tta 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 H 3 tta compounds containing nitramine functionality was assessed using h 50, free space in a crystal lattice, and heats of detonation ( Q ). The calculated explosive power index about picric acid showed that most of the H 3 tta 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 H 3 tta derivatives may be used to develop high-performance energetic materials with lower sensitivity.