Tuning the fused [1, 2, 4] triazolo-triazine core: enhancing detonation performance and safety through strategic functionalization

To meet the need for energetic materials that combine both improved stability and high performance, this study presents the computational design and evaluation of four compounds based on the (Huang et al., 2020; Zhang et al., 2024; Muravyev et al., 2024 [1, 2, 4]) triazolo-triazine molecular backbone. The strategy aims to enhance the heat of formation, density, and detonation parameters of the compounds through the substitution of nitro, dinitromethyl, trinitromethyl, and nitramine functional groups. Notably, all the designed compounds exhibit high positive heats of formation (> 438 kJ/mol) and deliver energetic performance (D > 8.9 km/s, P > 35 GPa) superior to that of RDX (D = 8.6 km/s, P = 34 GPa). Electrostatic potential, localized orbital locator-π, multicentre bond analysis, molecular planarity, and interaction region indicator analyses were conducted to understand the correlation between sensitivity and molecular structure. These energetic properties highlight the potential of the (Huang et al., 2020; Zhang et al., 2024; Muravyev et al., 2024 [1, 2, 4]) triazolo-triazine backbone with nitro functionalities in the development of safer and more efficient next-generation energetic materials.