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 D4h, C4h and C2 symmetries. The nonplanar conformer with the C2 symmetry turns out to be 99.0 and 164.4 kJ mol−1, respectively, lower in energy than the C4h and D4h conformers. The electron density topography - the density at the bond critical point - has been used as a measure of the CNO2 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.