А DFT STUDY ON THE STRUCTURE AND DETONATION PROPERTIES OF AMINO, METHYL, NITRO, AND NITROSO SUBSTITUTED 3,4,5-TRINITROPYRAZOLE-2-OXIDES: NEW HIGH ENERGY MATERIALS

摘要

The structure, band gap, thermodynamic properties and detonation properties of methyl, amino, nitro, and nitroso substituted 3,4,5-trinitropyrazole-2-oxides are explored using density functional theory at the B3LYP/aug-cc-pVDZ level. It is found that the NH2 or CH3 group substitution for the acidic proton at the N4 position of trinitropyrazole-2-oxide (P20) decreases the heat of detonation and crystal density. The density (2.20—2.50 g/cm~3), detonation velocity (10.20-10.92 km/s), and detonation pressure (52.30-59.84 GPa) of the title compounds are higher compared with 1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), and octanitrocubane (ONC).