Theoretical Studies on 4-amino-3,5-dinitropyrazole and Its Analogues

Seven analogues of a new high-energetic material, 4-amino-3,5-dinitropyrazole (LLM-116), were designed through changing NH2 or NO2 groups on the pyrazole ring of LLM-116. Density functional theory studies on LLM-116 and its analogues were performed at the B3LYP/6-31G(d) level. The geometric and electronic structures, natural bond orbital, charge on the nitro group (-QNO2 ), density, detonation properties, and bond dissociation energies (BDEs) of these molecules were investigated and compared with LLM-116. The results showed that molecules E , F , and G had comparable performance with better insensitivity characteristics and might be potential candidates of powerful energetic materials.