Primary thermolysis reactions of 3,3'-diamino-4,4'- azofurazan (DAAzF) thermal decomposition: aCCSD(T)-F12 study

摘要

Primary reactions of thermal decomposition of diaminoazofurazan (DAAzF), a promising insensitive explosive, were studied theoretically at a high reliable level of theory (CCSD(T)-F12). The most favorable thermal decomposition channel is a concerted molecular elimination of cyanamide from a trans-isomer of DAAzF with the Arrhenius parameters of the rate constant log A = 14.7, E_a= 52.4 kcal/mol. The radical decomposition channels of DAAzF are highly endothermic (> 70 kcal/mol) and are not important for thermolysis mechanism. All reactions of a cis-isomer of DAAzF turned out to be kinetically unimportant as well.