Theoretical Studies on the Structure and Detonation Properties of a Furazan-based Energetic Macrocycle Compound

Based on the full optimized molecular geometric structure at 6-311++G** level, the density (rho), detonation velocity (D), and detonation pressure (P) for a new furazan-based energetic macrocycle compound, hexakis [1,2,5] oxadi-azole [3,4-c :3 ',4'-e; 3 '',4 ''-g :3''',4'''- k:3'''',4''''-m:3''''',4'''''-o][1,2,9,10]-tetraazacyclohexadecine, were investigated to verify its capacity as high energy density material (HEDM). The infrared spectrum was also predicted. The heat of formation (HOF) was calculated using designed isodesmic reaction. The calculation on the bond dissociation energies (BDEs) was done and the pyrolysis mechanism of the compound was studied. The result shows that the N-3-O-1 bond in the ring may be the weakest one and the ring cleavage is possible to happen in thermal decomposition. The condensed phase HOF and the crystal density were also calculated for the title compound. The detonation data show that it can be considered as a potential HEDM. These results would provide basic information for the molecular design of novel high energy materials.