Abstract:An energetic tetraaza macrocyclic compound, tetrafurazano[3, 4-c:3′′, 4′′-g: 3′′′, 4′′′-k:3′′′′′, 4′′′′′-o] furoxano[3′, 4′-c:3′′′′, 4′′′′-m][1, 2, 9, 10]tetraazacyclohexadeoctylene(TFFA)was synthesized by oxidation reaction from 3, 4-bis(4′-aminofurazano-3′-yl)furoxan(DATF) and trichloroisocyanuric acid as starting materials with a yield of 52.3%.Its structure was characterized by 1H NMR, 13C NMR, FT-IR, MS and elemental analysis. The reaction mechanism of DATF oxidation by trichloroisocyanuric acid was preliminarily discussed. The thermal behavior of TFFA was studied by DSC and TG-DTG. The structure of TFFA was optimized by B3LYP method with 6-31G** basis set. On the basis of vibrational analysis, the relationship between the thermodynamics properties and temperatures was obtained. The detonation properties of TFFA were predicted by Kamlet-Jacobs formula. Results show that thermal decomposition peak temperature of TFFA is at 215.2 ℃, which demonstrates that TFFA possesses good thermal stability and the density, detonation velocity, detonation pressure and explosion heat are 1.86 g·cm-3, 8775 m·s-1, 38.92 GPa and 7015 kJ·kg-1, respectively.