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 B3LYP/cc-pVTZ approach was applied to investigate the influence of substitutions on the stability and detonation properties of acridone derivatives. The results obtained exhibit 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 2,4,6-trinitrotoluene (TNT). Its calculated velocity lies in the range [7.45–7.66] km/s, and its detonation pressure is [22.49–24.36] GPa; however, its stability is lower than that of core compounds. This reduction, however, is dependent on both the nature and number of substituents introduced.