Design of functionalized bridged 1,2,4-triazole N-oxides as high energy density materials and their comprehensive correlations.

ABSTRACT: The demand for high energy density materials (HEDMs) remains a major challenge. Density functional theory (DFT) methods were employed to design a new family of bridged 1,2,4-triazole N-oxides by the manipulation of the linkage and oxygen-containing groups. The optimized geometry, electronic properties, energetic properties and sensitivities of new 40 molecules in this study were extensively evaluated. These designed compounds exhibit high densities (1.87-1.98 g cm^-3), condensed-phase heat of formation values (457.31-986.40 kJ mol^-1), impressive values for detonation velocity (9.28-9.49 km s^-1) and detonation pressure (21.22-41.31 GPa). Their sensitivities (impact, electrostatic, and shock) were calculated and compared with 1,3,5-triamino-2,4,6-trinit

SUBMITTER: Liu Y 

PROVIDER: S-EPMC9037789 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature