Thermal Behavior, Kinetic Parameters of Major Exothermic Decomposition Reaction and Quantum Chemical Investigation of 3,4-Dinitrofurazanfuroxan (DNTF)
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.
DNTF DSC thermal decomposition quantum chemical investigation kinetics.
ZHENG Lin ZHAO Fengqi MA xia SONG Jirong HU Rongzu WEN Zhenyi GAO Hongxu LUO Yang GAO Yin
Xian Modern Chemistry Research Institute, Xian 710065, Shaanxi, China Shaanxi key Lab of Physico-Inorganic Chemistry, Department of Chemistry, Northwest University, Xian Xian Modern Chemistry Research Institute, Xian 710065, Shaanxi, China Shaanxi key Lab of Physico-I Modern Physics Institute, Northwest University, Xian 710069, Shaanxi, China
国际会议
西安
英文
231-235
2007-10-23（万方平台首次上网日期，不代表论文的发表时间）