Can Catenated Nitrogen Compounds with Amine-like Structures Become Candidates for High-Energy-Density Compounds?

The worthwhile idea of whether amine-like catenated nitrogencompoundsare stable enough to be used as high-energy materials was proposedand answered. Abstracting the NH3 structure into NR3 (R is the substituent) yields a new class of amine-like catenatednitrogen compounds. Most of the azole ring structures have a highnitrogen content and stability. Inspired by this idea, a series ofnew amine-like catenated nitrogen compounds (A1 to H5) were designed, and their basic energetic properties werecalculated. The results showed that (1) amine-like molecular structuresare often characterized by low density; however, the density of thesecompounds increases as the number of nitrogens in the azole ring increases;(2) these catenated nitrogen compounds generally have extremely highenthalpies of formation (882.91-2652.03 kJ/mol), and the detonationvelocity of some compounds exceeds 9254.00 m/s; (3) the detonationperformance of amine-like catenated nitrogen compounds designed basedon imidazole and pyrazole rings is poor due to their low nitrogencontent; and (4) the bond dissociation enthalpy of trigger bonds ofmost compounds is higher than 84 kJ/mol, indicating that these compoundshave a certain thermodynamic stability. In summary, amine-like catenatednitrogen compounds have the potential to become energetic compoundswith excellent detonation properties and should be considered to besynthesized by experimental chemists.