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 |
| |
Authors: | Dr Cai Qi Prof Ru‐Bo Zhang Dr Xue‐Jiao Zhang Dr Yu‐Chuan Li Dr Yuan Wang Prof Si‐Ping Pang |
| |
Institution: | 1. School of Material Science & Engineering, Beijing Institute of Technology, Beijing 100081 (China), Fax: (+86)?010‐68913038;2. School of Science, Beijing Institute of Technology, Beijing 100081 (China) |
| |
Abstract: | 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. |
| |
Keywords: | azides bond‐dissociation energy detonation performances heat of formation N→ O bond |
|
|