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在水中合成了 3 硝基 1,2 ,4 三唑 5 酮 (NTO)的锂盐Li(NTO) (H2 O) 2 ,利用DSC ,TG/DTG和IR方法研究了其金属配合物的热分解机理 ,并用Kissinger法、Ozawa法、积分法和微分法对标题配合物进行了非等温动力学研究 ,得到了热分解反应的动力学参数 ,确定了热分解第一阶段的动力学方程及配合物的热爆炸临界温度 (Tb)为 2 89.3 3℃ .采取RHF/ 6 3 1G ,DFT RB3LYP/ 6 3 1G方法对标题化合物进行了几何全优化 ,并对其成键情况、电荷分布和化合物的稳定性进行了分析
The lithium salt Li (NTO) (H2O) 2 of 3-nitro-1,2,4-triazolone 5 (NTO) was synthesized in water. The thermal decomposition of its metal complexes was studied by DSC, TG / DTG and IR Mechanism and the Kissinger method, Ozawa method, integral method and differential method were used to study the non-isothermal kinetics of the title complex. The kinetic parameters of the thermal decomposition reaction were obtained. The kinetic equation and the complex The critical temperature of thermal explosion (Tb) is 2 89.3 3 ° C. The geometry of the title compound was optimized by RHF / 6 3 1G and DFT RB3LYP / 6 3 1G methods, and its bond formation, charge distribution and chemical stability Sexuality was analyzed