Theoretical studies on the new high-nitrogen explosives N14 and N18

The power of a compound is enhanced by the direct connection of nitrogen atoms, and its stability can be improved through conjugated structure. So novel high energy density materials N14 (1,6-dihydro-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecazapyrene) and N18 (1,2,2a,3,4,4a,5,6,6a,7,8,8a,9,10,10a,11,12a-octadecazacoronene) were designed, and their structures, detonation performance, and stabilities were calculated employing density functional theory (DFT). The detonation performance includes detonation pressure (P), detonation velocity (D), and heat of detonation (Q). Furthermore, the stability involves frontier molecular orbitals and impact sensitivity. Calculations reveal that they have an excellent power, detonation performance of N14 (P = 43.6 GPa, D = 10040 m s^-1, Q = 2214 cal g^-1) and N18 (P = 37.4 GPa, D = 9400 m s^-1, Q = 2114 cal g^-1) are comparable to CL-20. Besides, their impact sensitivities are slightly better than CL-20, therefore they are promising candidates in energetic materials.