Quantum chemical, ballistic and explosivity calculations on 2,4,6,8-tetranitro-1,3,5,7-tetraaza cyclooctatetraene: A new high energy molecule

Ab initio molecular orbital calculations have been carried out on 2,4,6,8-tetranitro-1,3,5,7-tetraazacyclooctatetraene, the tetramer of the series (NO2CN) n where n = 1-4, using the Hartree-Fock theory with the 6-31 G(d) basis set. These calculations yield three conformers for the tetramer with D 4h, C 4h and C 2 symmetries. The nonplanar conformer with the C 2 symmetry turns out to be 99.0 and 164.4 kJ mol-1, respectively, lower in energy than the C 4h and D 4h conformers. The electron density topography - the density at the bond critical point - has been used as a measure of the C-NO2 strengths. Based on these bond strengths, heats of formation [obtained from the parametric model 3 (PM3) method] and specific decomposition energies, it may be concluded that (NO2CN)4 is a promising candidate in the class of high energy molecules. Theoretically computed explosive (velocity of detonation, detonation pressure, etc.) and ballistic (characteristic velocity, specific impulse, etc.) parameters support these conclusions