Quantum-chemical studies of the structure and performance properties of 5-(1,2,4-triazol-C-yl)tetrazol-1-ols
Density functional theory was used to investigate IR spectra, heat of formation, and thermal stability of three energetic 5-(1,2,4-triazol-C-yl)tetrazol-1-ol compounds substituted at position 5 of the triazole ring. The detonation velocity and pressure were evaluated by using the Kamlet–Jacobs equations based on the packed density and solid-state heat of formation. The bond dissociation energies for the weakest bonds were analyzed to investigate the thermal stability of the title compounds. IR analysis shows that there are four main characteristic regions for the three compounds. Detonation velocity and pressure of the nitro derivative are higher than those of known explosive HMX, while the same characteristics of the nitroamino and azido derivatives are comparable to those of HMX. Bond dissociation calculations show that the N(5)–N(7) bond is the trigger bond during pyrolysis for all three compounds and the order of their thermal stability is azido > nitroamino > nitro. In addition, the energy gaps between the HOMO and LUMO of the studied compounds were also investigated and the obtained conclusion consistent with that of bond dissociation energy analysis.