Theoretical investigation of 4,4′,6,6′-tetra(azido)azo-1,3,5- triazine-N-oxides and the effects of N→O bonding on organic azides

A family of 4,4′,6,6′-tetra(azido)azo-1,3,5-triazine-N-oxides was designed and investigated by theoretical method. The effects of the N→O bond on the properties of TAAT-N-oxides, such as density, heat of formation, and detonation performance, were discussed. By comparison with the bond-dissociation energy of the weakest bond and the electrostatic potentials, the effects of the N→O bond on the stability and impact sensitivity of organic azides were also discussed. The results show that the introduction of N→O bonds at the appropriate positions increases the oxygen balance and density of the compounds, while it has little effect on the stability and impact sensitivity. Consequently, their introduction results in energetic compounds with improved detonation performances. N→Othing compares to you: The effects of N→O bonding on the properties of organic azido compounds, such as density, heat of formation, detonation performances, and stability, were investigated using a family of 4,4′,6,6′-tetra(azido)azo-1,3,5- triazine-N-oxides. The introduction of an appropriate number of N→O bonds increased the oxygen balance and density of the compounds, and resulted in compounds with better detonation performances.