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

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (12): 1139-1143. Previous Articles Next Articles

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. 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. 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

Abstract

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 (T_b) 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

Cite this article

MA Hai-Xia, SONG Ji-Rong, DONG Wu, HU Rong-Zu, ZHAI Gao-Hong, WEN Zhen-Yi. Non-isothermal Kinetics of the Thermal Decomposition and the Relation between the Structure and Properties of Li(NTO)(H₂O)₂[J]. Acta Chimica Sinica, 2004, 62(12): 1139-1143.

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Li(NTO)(H₂O)₂的热分解行为及其结构与性质的关系研究

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

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Li(NTO)(H2O)2的热分解行为及其结构与性质的关系研究