火炸药学报2013，Vol.36Issue(4)：13-17,32,6.
4-硝基-2-(1-硝基-1,2,4--三唑-3-基)-1,2,3-三唑的合成、热性能及量子化学研究
Synthesis, Thermal Performance and Quantum Chemistry Study on 4-Nitro-2-(1-nitro-1,2,4-triazole-3-yl)-1, 2,3-triazole
摘要
Abstract
Using 3-amino-1,2,4-triazole as starting material,a new energetic compound,4-nitro-2-(1-nitro-1,2,4-triazole-3-yl)-1,2,3-triazole(DNDTz),was synthesized via diazotisation,substitution,intramolecular cyclic condensation and nitration with a yield of 25.02％.The structure of intermediates and target product was confirmed by IR,1 HNMR,13C NMR,mass spectrum and elemental analysis.The thermal behavior of DNDTz was studied by using differential scanning calorimetry (DSC) and thermogravimetry (TG).The results show that DNDTz is directly decomposed in solid without changing into liquid by heating.The exothermic decomposition peak temperature of DNDTz is 160.8 ℃.Its thermal decomposition process can be divided into three stages with mass loss of 13.50％,52.39 ％ and 27.15 ％,respectively.The optimized geometry of DNDTz were performed by the B3PW91/6-31G(d,p) method.The stable structure,bond order,thermodynamic properties and the temperatures dependence on thermodynamic parameters of DNDTz were obtained.The crystal density of DNDTz obtained by Monte-Carlo and Politzer's correlation is 1.812 g/cm3.The detonation velocity of DNDTz predicted by VLW formula is 8.604 km/s.关键词
量子化学/DNDTz/有机合成/热性能/爆轰性能Key words
quantum chemistry/ DNDTz / organic synthesis/ thermal performance/ detonation performance分类
军事科技引用本文复制引用
罗义芬,陈晓芳,王伯周,周诚,毕福强,黄新萍..4-硝基-2-(1-硝基-1,2,4--三唑-3-基)-1,2,3-三唑的合成、热性能及量子化学研究[J].火炸药学报,2013,36(4):13-17,32,6.基金项目
国防基础科研计划项目(No:B0920110005) （No:B0920110005）
