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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
Author(s) -
Qi Cai,
Zhang RuBo,
Zhang XueJiao,
Li YuChuan,
Wang Yuan,
Pang SiPing
Publication year - 2011
Publication title -
chemistry – an asian journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.18
H-Index - 106
eISSN - 1861-471X
pISSN - 1861-4728
DOI - 10.1002/asia.201000897
Subject(s) - bond dissociation energy , detonation , tetra , triazine , dissociation (chemistry) , chemistry , standard enthalpy of formation , polymer chemistry , explosive material , photochemistry , materials science , organic chemistry , medicinal chemistry
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.