Theoretical Design of Acridone-Core Energetic Materials: Assessment of Detonation Properties and Potential as Insensitive, Thermally Stable High-Energy Materials

In this study, we investigated the impact of incorporating energetic substituents such as –NO₂, –NH₂, –Cl, –F, N-methyl-N-nitro (CH₃–N–NO₂), and picryl on the detonation performance and stability of acridone-based compounds. The DFT B3LYP/cc-pVTZ method was employed to evaluate key molecular properties, including the HOMO–LUMO gap, cohesive energy, chemical hardness, and electronegativity. Based on these parameters, changes in chemical and thermal stability were assessed. The results highlight the significant influence of both the type and position of substituents on the energetic performance and stability of the compounds studied. Notably, the acridone derivative bearing a picryl group and four –NH₂ substituents exhibited energetic properties superior to those of TNT. However, the analysis of stability and sensitivity—based on oxygen balance—suggests that such substitutions generally reduce stability. This reduction, however, is dependent on both the nature and number of substituents introduced.