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

Abstract

Density functional theory (DFT) calculations at the B3LYP/aug-ccpVDZ 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, 4,6,8,10,4,6,8,10, 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.

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Theoretical design of highly energetic poly-nitro cage compounds

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Designing and looking for novel cage compounds based on bicyclo-HMX as high energy density compounds

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