Triazidotrinitro benzene:: 1,3,5-(N3)3-2,4,6-(NO2)3C6

Triazidotrinitro benzene. 1,3,5-(N-3)(3)-2,4,6-(NO2)(3)C-6 (1) was synthesized by nitration of triazidodinitro benzene, 1,3,5-(N-3)(3)-2,4-(NO2)(2)C6H with either a mixture of fuming nitric and concentrated sulfuric acid (HNO3/H2SO4) or with N2O5. Crystals were obtained by the slow evaporation of an acetone/acetic acid mixture at room temperature over a period of 2 weeks and characterized by single crystal X-ray diffraction: monoclinic, P 2(t)/ c (no. 14), a = 0.54256(4), b = 1.8552(1), c = 1.2129(1) nm, beta = 94.91 (1), V = 1.2163(2) nm(3), Z = 4, Q = 1.836 g(.)cm(-3), R-all=0.069. Triazidotrinitro benzene has a remarkably high density (1.84g. cm(-3)). The standard heat of formation of compound I was computed at B3LYP/6-31G(d,p) level of theory to be DeltaHdegrees(f)= 765.8 kJ(.)mol(-1) which translates to 2278.0 kJ(.)kg(-1). The expected detonation properties of compound I were calculated using the semi-empirical equations suggested by Kamlet and Jacobs: detonation pressure, P = 18.4 GPa and detonation velocity, D 8100 m(.)s(-1).