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. 1~(3,11). 1~(5,9)] pentadecane

摘要

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 ?, b = 6.42 ?, c = 32.69 ?, α = 90.00, β = 151.05, γ = 90.00 and ρ = 1.94 g/cm~3. 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-NO_2 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.