自然键轨道
分子
硝基
键离解能
密度泛函理论
化学
计算化学
起爆
吡唑
离解(化学)
立体化学
物理化学
有机化学
爆炸物
烷基
标识
DOI:10.1080/07370652.2011.601529
摘要
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.
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