Comparative Study of Trifunctionalization for Enhanced Energy and Thermal Stability in Zwitterionic Fused Triazole Skeletons

In this work, two energetic compounds 5-(3-iminio-6-nitro-3H-[1,2,4]triazolo[4,3-<i>b</i>][1,2,4]triazol-2(7<i>H</i>)-yl)tetrazol-1-ide (<b>TT</b>) and 3-nitro-7-(2<i>H</i>-tetrazol-5-yl)-7<i>H</i>-[1,2,4]triazolo[4,3-<i>b</i>][1,2,4]triazol-6-amine (<b>FT</b>) were successfully synthesized from the same compound 3,6,7-triamino-7<i>H</i>-[1,2,4]triazolo[4,3-<i>b</i>][1,2,4]triazolium (<b>TATOT</b>). Both compounds contain three explosophores, amino, nitro, and tetrazole, on the fused ring. Through different functional group arrangements, <b>TT</b> possesses higher density and good thermal stability. <b>FT</b> exhibits a low sensitivity to mechanical stimulation. Both compounds show promising energetic performance properties.