Abstract
3,3-Dinitroazetidinium hydrochloride (DNAZ·HCl) is a novel insensitive high energy explosive. The density functional theory (DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequencies. The detonation velocity (D) and detonation pressure (P) of DNAZ·HCl were estimated using the nitrogen equivalent equation according to the experimental density. Results showed that the initial decomposition step of DNAZ·HCl is the loss of NO2from C2 and Cl is the point of molecular reactivity.DandPare 6881.40 m·s-1and 20.85GPa, respectively.
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