化学学报 ›› 2004, Vol. 62 ›› Issue (12): 1139-1143. 上一篇    下一篇

研究论文

Li(NTO)(H2O)2的热分解行为及其结构与性质的关系研究

马海霞1, 宋纪蓉1, 董武1, 胡荣祖1, 翟高红2, 文振翼2   

  1. 1. 西北大学化工学院, 陕西省物理无机化学重点实验室, 西安, 710069;
    2. 西北大学现代物理所, 西安, 710069
  • 投稿日期:2003-12-02 修回日期:2003-02-24 发布日期:2014-02-17
  • 通讯作者: 宋纪蓉,E-mail:changma@sohu.com E-mail:changma@sohu.com
  • 基金资助:
    国家自然科学基金(No.29971025)资助项目.

Non-isothermal Kinetics of the Thermal Decomposition and the Relation between the Structure and Properties of Li(NTO)(H2O)2

MA Hai-Xia1, SONG Ji-Rong1, DONG Wu1, HU Rong-Zu1, ZHAI Gao-Hong2, WEN Zhen-Yi2   

  1. 1. Department of Chemical Engineering, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi'an 710069;
    2. Modern Physics Institute, Northwest University, Xi'an 710069
  • Received:2003-12-02 Revised:2003-02-24 Published:2014-02-17

在水中合成了3-硝基-1,2,4-三唑-5-酮(NTO)的锂盐Li(NTO)(H2O)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289.33℃.采取RHF/6-31G,DFT-RB3LYP/6-31G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.

关键词: 3-硝基-1,2,4-三唑-5-酮(NTO), 锂盐, 热分解动力学, 理论计算

Li(NTO)(H2O)2 was prepared by mixing 3-nitro-1,2,4-triazol-5-one (NTO) aqueous solution and lithium hydroxide aqueous solution. Its thermal decomposition was studied by DSC, TG/DTG and IR methods. The kinetic parameters were obtained from analysis of the DSC and TG/DTG curves by Kissinger method, Ozawa method, the differential method and the integral method. The most probable mechanism function for the thermal decomposition of the first stage was suggested by comparing the kinetic parameters. The critical temperature of thermal explosion (Tb) was obtained as 289.33℃. The theoretical investigation on the title compound as structure unit was carried out by HF/6-31G and DFT-B3LYP/6-31G methods, and the atomic net charges and the population analysis were discussed.

Key words: 3-nitro-1,2,4-triazol-5-one(NTO), lithium salt, thermal decomposition kinetics, theoretical calculation