Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Hyderabad 500 046, India.
J Mol Model. 2012 Feb;18(2):597-605. doi: 10.1007/s00894-011-1099-z. Epub 2011 May 7.
Density functional theory (DFT) calculations at the B3LYP/aug-cc-pVDZ level were performed to explore the geometric and electronic structures, band gaps, thermodynamic properties, densities and performances of aminonitroimidazoles. The calculated performance properties, stabilities and sensitivities of the model compounds appear to be promising compared with those of the known explosives 2,4-dinitro-1H-imidazole (2,4-DNI), 1-methyl-2,4,5-trinitroimidazole (MTNI), hexahydro-1,3,5-trinitro-1,3,5-triazinane (RDX), and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetraazocane (HMX). The position of the NH(2) or the number of NO(2) groups on the diazole presumably determines the structure, heat of formation, stability, sensitivity, density and performance of the compound.
采用 B3LYP/aug-cc-pVDZ 方法对氨基硝基咪唑类化合物的几何和电子结构、能隙、热力学性质、密度和性能进行了密度泛函理论（DFT）计算。与已知炸药 2,4-二硝基-1H-咪唑（2,4-DNI）、1-甲基-2,4,5-三硝基咪唑（MTNI）、六氢-1,3,5-三硝基-1,3,5-三嗪（RDX）和八氢-1,3,5,7-四硝基-1,3,5,7-四氮杂环丁烷（HMX）相比，模型化合物的计算性能、稳定性和感度似乎很有前景。二唑上 NH(2)的位置或 NO(2)基团的数量可能决定了化合物的结构、生成热、稳定性、感度、密度和性能。
