Molecular Design and Property Prediction of High Density 4-Nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate Derivatives as the Potential High Energy Explosives

To search for potential energetic materials with large energy density and acceptable thermodynamics and kinetics stability, twelve derivatives of 4-nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate (named A similar to L) are designed and analyzed by using density functional theory (DFT) calculations at the B3LYP/6-311G** level of theory. The molecular heats of formation (HOF), electronic structures, impact sensitivity (H-50), oxygen balance (OB) and density (rho) are investigated by isodesmic reaction method and physicochemical formulas. Furthermore, the detonation velocity (D) and detonation pressure (P) are calculated to study the detonation performance by Kamlet-Jacobs (K-J) equation. These results show that new molecule J (H-50 = 36.9 cm, rho = 1.90 g/cm(3), Q= 1912.46 cal/g, p = 37.82 GPa, D = 9.22 km/s, OB = 0.00), compound A (H-50 = 27.9 cm, rho = 1.93 g/cm(3), Q = 1612.93 cal/g, P = 38.90 GPa, D = 9.19 km/s) and compound H (H-50 = 37.3 cm, rho = 1.97 g/cm(3), Q = 1505.06 cal/g, P = 37.20 GPa, D = 9.01 km/s) present promising effects that are far better RDX and HMX as the high energy density materials. Our calculations can provide useful information for the molecular synthesis of novel high energy density materials.

Automated summary

In this study, the properties of twelve derivatives of 4-nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate were investigated using density functional theory calculations. The results showed that molecule J, compound A, and compound H exhibited better high energy density characteristics compared to RDX and HMX, providing valuable information for the synthesis of novel high energy density materials.