Theoretical investigation of a novel high density cage compound 4,8,11,14,15–pentanitro-2,6,9,13–tetraoxa-4,8,11,14,15-pentaazaheptacyclo[5.5.1.13,11. 15,9] pentadecane

A novel polynitro cage compound 4,8,11,14,15-pentanitro-2,6,9,13-tetraoxa-4,8,11,14,15–pentaazaheptacyclo 5.5.1.1^3,11.1^5,9]pentadecane(PNTOPAHP) has been designed and investigated at the DFT-B3LYP/6-31(d) level. Properties, such as electronic structure, IR spectrum, heat of formation, thermodynamic properties and crystal structure have been predicted. This compound is most likely to crystallize in C2/c space group, and the corresponding cell parameters are Z?=?8, a?=?29.78 Å, b?=?6.42 Å, c?=?32.69 Å, α?=?90.00°, β?=?151.05°, γ?=?90.00°and ρ?=?1.94 g/cm³. In addition, the detonation velocity and pressure have also been calculated by the empirical Kamlet-Jacobs equation. As a result, the detonation velocity and pressure of this compound are 9.82 km/s, 44.67 GPa, respectively, a little higher than those of 4,10-dinitro-2,6,8,12–tetraoxa?4,10-diazaisowurtzitane(TEX, 9.28 km/s, 40.72 GPa). This compound has a comparable chemical stability to TEX, based on the N-NO₂ trigger bond length analysis. The bond dissociation energy ranges from 153.09 kJ mol^–1 to 186.04 kJ mol^–1, which indicates that this compound meets the thermal stability requirement as an exploitable HEDM.