Thermal Behavior, Kinetic Parameters of Major Exothermic Decomposition Reaction and Quantum Chemical Investigation of 3,4-Dinitrofurazanfuroxan (DNTF)

摘要

The kinetic behavior of the exothermic decomposition reaction of the title compound (DNTF) was determined by DSC. The theoretical study on DNTF as a structure unit was carried out at DFT-B3LYP/6-31+G(d) level. The population analysis and the stability have been discussed. The calculated IR frequencies and C-NMR chemical shifts were in good agreement with the experimental results. Its kinetic parameters of the major exothermic decomposition reaction in a temperature-programmed mode [the apparent activation energy (Ea) and pre-exponential factor (A)] was calculated by a characteristic points method. The kinetic model function in integral form and the value of Ea and A of the major exothermic decomposition reaction of DNTF are 1-(1-α) 2/3 , 160.50kJ·mol1 and 1012.74 s-1, respectively.