A DFT study on the structure-property relationship of aminonitropyrazole-2- oxides

摘要

Density functional theory (DFT) calculations at the B3LYP/aug-cc-pVDZ level have been carried out to study the geometry and electronic structures, stability, sensitivity and band gap of the possible isomers of aminonitropyrazole-2-oxides. Kamlet-Jacob equations were used to determine the performance properties of model compounds. The performance properties of model compounds P5, P18, P20, P21, P22, and P23 are higher compared with 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and octanitrocubane (ONC). The heat of explosion, density, detonation velocity and detonation pressure are related to the number and positions of NO_2 and NH_2 groups in pyrazole-2-oxide.