Quantum-chemical studies on hexaazaisowurtzitanes.

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.