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Calculations were performed to study the effect of amino and nitro substituents on the heats of formation, densities, detonation performances, thermal stabilities, and sensitivity characteristics of azoles. All of the designed aminopolynitroazoles had heats of. Formation of >220 kJ mol-1. The bond dissociation energies for the C-NO2 and N-NO2 bonds were analyzed to investigate the stabilities of the designed molecules.

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Frontiers

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EN