Some nitrogen-rich heterocycles derivatives as potential explosives and propellants: A theoretical study

Dany Frem


Four types of nitrogen-rich heterocycles substituted with –NO2,
–NHNO2 and –C(NO2)3 explosophoric groups were explored as potential exp­losives and propellants materials. The calculated crystal density  and the condensed phase entalpy change (heat) of formation (DfH) for each of the twelve structures investigated shows that all these derivatives possess high  (1.834–1.980 g cm-3) and DfH (605–2130 kJ kg-1) values. Interesting properties such as deton­ation velocity (D), pressure (p) and specific impulse (ISP) were calculated using the Kamlet–Jacobs method and ISPBKW thermochemical code. Detonation velocity and pressure in excess of 8.44 km s-1 and 32.87 GPa was obtained in all cases. Furthermore, trinitromethyl substituted derivatives show performance exceeding that of HMX with an estimated D and p in the ranges of 9.32–9.72 km s-1 and 40.61–43.82 GPa, respectively. Some –NO2 and –NHNO2 substi­tuted derivatives were shown to be impact-insensitive while retaining good deton­ation performance and thus are regarded as potential replacement for current RDX-based explosives. Finally, the calculated specific impulse (ISP between 248 and 270 s) of all investigated derivatives indicate that these energetic materials can be considered as possible ingredient in future rocket propellant compositions.


energetic materials; detonation performance; specific impulse; Gur¬ney velocity

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