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用DFT法在B3LYP/6-311G**水平上对作为结构单元的4-氨基-1,2,4-三唑-5-酮(ATO)进行了理论研究,评述了它的布居分析及稳定性。运用Micro-DSC微热量仪对ATO的比热容进行了测定,拟合得到其比热容与温度的关系式为Cp=1.482915-6.209699×10-3T+1.699017×10-5T2(J.g-1.K-1)和298.15K时标准摩尔热容114.18J.mol-1.K-1。根据热容与热力学函数关系,计算得到了ATO以298.15K为基准在283~353K温区的焓、熵和吉布斯自由能。根据热容关系式及其热分解参数估算其绝热至爆时间为408.05s。
The theoretical study of 4-amino-1,2,4-triazol-5-one (ATO) as a structural unit at the level of B3LYP / 6-311G ** by DFT has been carried out. stability. The specific heat capacity of ATO was measured by Micro-DSC micro-calorimeter. The specific heat capacity and temperature of the mixture were determined by the following equation: Cp = 1.482915-6.209699 × 10-3T + 1.699017 × 10-5T2 (Jg-1.K-1) And 298.15K when the standard molar heat capacity 114.18J.mol-1.K-1. According to the relationship between heat capacity and thermodynamic function, the enthalpy, entropy and Gibbs free energy of ATO at 293.15K are calculated. According to the heat capacity and its thermal decomposition parameters to estimate the adiabatic to the explosion time is 408.05s.