Novel High-Energy Density Materials. Synthesis and Characterization of Triazidocarbenium Dinitramide, -Perchlorate, and -Tetrafluoroborate

Abstract

The triazidocarbenium cation, C(N3)3+, was successfully combined with the energetic N(NO2)2- and ClO4- anions in the form of highly energetic salts. The new C(N3)3+BF4- salt was also prepared, and all compounds were characterized by their material balances and vibrational spectroscopy. Electronic structure calculations were carried out for C(N3)3+ at the B3LYP/6-31G*, B3LYP/cc-pVDZ, B3LYP/cc-pVTZ, and HF/cc-pVDZ levels of theory. At all levels, the energy minimum is the planar C3h structure, and the vibrational spectra were assigned and analyzed for this structure. The heats of formation of C(N3)3+N(NO2)2- and C(N3)3+ClO4- were estimated to be endothermic by 252 and 218 kcal mol-1 and explain the high explosive power of these salts.