Computational Manifestation of Nitro-Substituted Tris(triazole): Understanding the Impact of Isomerism on Performance-Stability Parameters.

Density functional theory (DFT) methods were used to design a series of energetic dinitro-tris(triazole) isomers by altering the triazole rings and -NO groups. The impact of three nitrogen atoms' position in the tris(triazole) scaffold on energy content, performance, and stability was discussed. Based on computed heats of formation and densities, the detonation properties were predicted using the thermochemical EXPLO5 (v6.06) code. Using the bond dissociation energy of the longest C-NO bond, the thermal stability was investigated. The mechanical sensitivities were estimated and correlated with RDX and HMX using maximum heats of detonation (), free void (Δ) in the lattice of the crystalline compound, and total -NO group charge. Among the designed series, compounds O4, R1, R3, and R4 display high heats of formation (>450 kJ/mol), high densities (>1.92 g/cm), good detonation performances ( > 8.76 km/s and > 32.0 GPa), and low sensitivities. Our findings suggest that the isomeric tricyclic triazole backbone could be a promising platform for developing new high-performing and thermostable energy materials.