Advanced Centre of Research in High Energy Materials, University of Hyderabad, Hyderabad 500 046, India.
J Mol Model. 2012 Jul;18(7):3013-20. doi: 10.1007/s00894-011-1315-x. Epub 2011 Dec 9.
The density functional theory (DFT) was employed to calculate the energetic properties of several aminopolynitroazoles. The calculations were performed to study the effect of amino and nitro substituents on the heats of formation, densities, detonation performances, thermal stabilities, and sensitivity characteristics of azoles. DFT-B3LYP, DFT-B3PW91, and MP2 methods utilizing the basis sets 6-31 G* and 6-311 G (2df, 3p) were adopted to predict HOFs via designed isodesmic reactions. All of the designed aminopolynitroazoles had heats of formation of >220 kJ mol(-1). The crystal densities of the aminopolynitroazoles were predicted with the cvff force field. All of the energetic azoles had densities of >1.83 g/cm(3). The detonation velocities and pressures were evaluated using the Kamlet-Jacobs equations, utilizing the predicted densities and heats of formation. It was found that aminopolynitroazoles have a detonation velocity of about 9.1 km/s and detonation pressure of 36 GPa. The bond dissociation energies for the C-NO(2) and N-NO(2) bonds were analyzed to investigate the stabilities of the designed molecules. The charge on the nitro group was used to assess impact sensitivity in the present study. The results obtained imply that the designed molecules are stable and are expected to be candidates for high-energy materials (HEMs).
密度泛函理论（DFT）被用于计算几种氨基多硝基氮杂环化合物的能量性质。这些计算旨在研究氨基和硝基取代基对唑类化合物生成热、密度、爆炸性能、热稳定性和感度特性的影响。采用 DFT-B3LYP、DFT-B3PW91 和 MP2 方法，利用基组 6-31G* 和 6-311G（2df，3p），通过设计的等电子反应预测生成热。所有设计的氨基多硝基氮杂环化合物的生成热都大于 220kJ/mol。利用 cvff 力场预测了氨基多硝基氮杂环化合物的晶体密度。所有高能唑类化合物的密度都大于 1.83g/cm³。利用预测的密度和生成热，采用 Kamlet-Jacobs 方程评估了爆轰速度和压力。结果发现，氨基多硝基氮杂环化合物的爆轰速度约为 9.1km/s，爆轰压力为 36GPa。分析了 C-NO2 和 N-NO2 键的键离解能，以研究设计分子的稳定性。在本研究中，硝基基团的电荷用于评估撞击感度。所得结果表明，设计的分子是稳定的，有望成为高能材料（HEMs）的候选物。
