Desensitization of TNAZ via Molecular Structure Modification and Explosive Properties - A DFT Study

TNAZ (1,3,3-trinitroazetidine) is a highly nitrated four membered nitrogen heterocyclic ring with greater performance when compared to melt castable explosive, TNT (trinitrotoluene). Desensitization of explosives is a significant area in military use. One current method is to use additives and coatings for explosives, as in the case of RDX. Another tactic would be to attempt small molecular level chemical changes in the explosive that bring the expected decrease in sensitivity without noteworthy loss in performance. TNAZ has three nitro groups. We thought that conversion of the nitro groups to nitroso and amine groups may decrease the sensitivity. We have correlated the bond dissociation energies with sensitivity and h50 values obtained from Keshavarz relations. We have also investigated chemical hardness and Mulliken electronegativities employing the frontier molecular orbitals. Furthermore, the explosive properties, i.e. detonation velocity (D), and detonation pressure (P) have been questioned by using both Kamlet-Jacobs equations and Keshavarz relations. Detonation products and power index values have also been calculated. We have proved that molecular modification is an operative method in desensitization of TNAZ.