Nitrophenyl azides: A combined experimental and theoretical study

The thermal decomposition of three nitrophenyl azides, 1,3-5-(NO2)(3)-2,4,6 -(N-3)(3)-C-6 (TNTA, 1), 1,3-(NO2)(2)-2,4,6-(N-3)(3) -C6H (DNTA, 2), and 1, 3,5(NO2)(3)-2-(N-3)-C6H2 (TNMA, 3), were studied experimentally and the rea ction energies were calculated quantum-chemically [B3LYP/6-31G(d)//PM3/VSTO 3G(d)]. The compound that was most promising asa potential high energy dens ity material (HEDM) was found to be 1,3-5-(NO2)(3)-2,4,6-(N-3)(3)-C-6 (TNTA , 1), because the thermal decomposition led to gaseous products only (CO an d N-2). The combustion of mixtures of with O-2 and 1 with NH4NO3 was also s tudied and calculated. The solid mixture of 1 and NH4NO3 in a 1:6 molar rat io tvas studied and discussed as a potential new HEDM. (C) 1999 John Wiley & Sons, Inc.