Investigation into the performance characteristics of N,N'-bonded bis-triazole derivatives

Substituents including -NH₂, -NO₂, -NHNO₂, and -CH(NO₂)₂ were introduced into the N,N'-linked bis-triazole scaffold to design 72 derivatives. Density functional theory (DFT) calculations at the B3LYP/6-311+G(d, p) level were performed using the Gaussian 09 software package to evaluate critical parameters such as density, heat of formation (HOF), detonation pressure (P), detonation velocity (D), explosive energy release (Q), sensitivity, and molecular orbital energies (HOMO-LUMO) for all 72 derivatives. The results indicate that compound C3 (ρ = 1.86 g.cm^-3, D = 8.77 km.s^-1, P = 34.83 GPa, h_50% = 39.27 cm), C12 (ρ = 1.86 g.cm^-3, D = 9.11 km.s^-1, P = 37.45 GPa, h_50% = 29.97 cm), and D15 (ρ = 1.80 g.cm^-3, D = 9.03 km.s^-1, P = 36.11 GPa, h_50% = 31.47 cm) exhibit potential as substitute explosive candidates for 1,3,5-trinitro-1,3,5-triazinane (RDX) (ρ = 1.80 g.cm^-3, D = 8.75 km.s^-1, P = 34 GPa, h_50% = 26 cm).

The structural optimization, volume calculations, and electrostatic potential energy analyses were conducted using the Gaussian 09 and Multiwfn 3.8 software packages, employing the B3LYP method within density functional theory (DFT). The structures of 72 derivatives were optimized at the 6-311+G(d, p) basis set level, followed by an investigation into their detonation performance and stability characteristics.