ACRHEM, University of Hyderabad, Hyderabad, Pune, India.
J Phys Chem A. 2010 Jan 14;114(1):498-503. doi: 10.1021/jp9071839.
Highly nitrated cage molecules constitute a new class of energetic materials that have received a substantial amount of interest. Among them 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) is a powerful explosive with poor impact and friction characteristics. In the present study we aim to design novel energetic materials by tailoring the molecular structure of CL-20. Important characteristics such as the heat of formation and density have been predicted using density functional theory and packing calculations, respectively. Sensitivity correlations have been established for model compounds by analyzing the charge on the nitro groups. Molecules IDX1, IDX4, and IDX7 have been found to have comparable performance with better insensitivity characteristics and may be explored as CL-20 substitutes in defense applications.
高度硝化物笼状分子构成了一类新型高能材料，引起了广泛关注。其中，2,4,6,8,10,12-六硝-2,4,6,8,10,12-六氮杂异伍兹烷（CL-20）是一种爆轰威力很强但撞击和摩擦感度较差的炸药。本研究旨在通过调整 CL-20 的分子结构来设计新型高能材料。利用密度泛函理论和堆积计算分别预测了生成热和密度等重要特性。通过分析硝基上的电荷，为模型化合物建立了感度相关性。发现 IDX1、IDX4 和 IDX7 分子具有相当的性能，且感度特性更好，有望作为防御应用中 CL-20 的替代品进行探索。
