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1 Central European Journal of Energetic Materials

1 2020

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Theoretical Study on Nitroimine Derivatives of Azetidine as High-Energy-Density Compounds

Li Bu-tong, Li Lu-lin

Central European Journal of Energetic Materials

2020

Vol. 17, no. 1

107--118

A series of derivatives of azetidine were designed by stepwise replacing the hydrogen atoms of azetidine with nitroimine groups. At the G3MP2 level, the heats of formation (HOFs), bond dissociation energies (BDEs), molecular densities (ρ0), detonation velocities (D), and detonation pressures (P) of the nitroimine-substituted azetidines were investigated to look for high-energy-density compounds (HEDCs). It was found that the nitroimine-substituted azetidines have high HOFs and large BDEs, and sufficient thermal and kinetic stability. Furthermore, the covalent bond strength in the four-membered ring, accompanied by intramolecular hydrogen bonds, are the determining factors for isomer stability. Based on our calculations, derivatives E and F have better detonation performance than RDX and can be regarded as potential high-energy-density compounds. This work may provide basic information for further study of the title compounds.