火炸药学报2017，Vol.40Issue(2)：60-64,5.DOI:10.14077/j.issn.1007-7812.2017.02.011
3,4-双(5-氢-1-四唑基)呋咱的合成及理论计算
Synthesis and Theoretical Calculation of 3,4-Bis(5H-1-tetrazolyl)furazan
摘要
Abstract
3-Nitro-4-(5H-1-tetrazolyl)-furazan(compound 1) was synthesized with 3-amino-4-nitrofurazan(ANF) as raw material reacted with triethyl orthoformate and sodium azide,then compound 1 reacted with ammonia spirit via amination at a low temperature to get 3-amino-4-(5H-1-tetrazolyl)furazan (compound 2),finally,3,4-bis(5H-1-tetrazolyl)furazan (compound 3) was obtained by the reaction of compound 2 with triethyl orthoformate and sodium azide.The structures of the three compounds were characterized by IR,1H NMR,13C NMR and elemental analysis.The standard enthalpy of formation,theoretical density,detonation velocity and detonation pressure of compounds 1-3 were predicted by density functional theory B3LYP/6-311+G** method.The results show that by controlling the reaction conditions,the optimal conditions for preparing compound 2 are determined as: reaction time 3h,molar ratio of compound 1 and ammonia 1:2,reaction temperature-10℃.The total yield of compound 2 is 70%.Compounds 1-3 have higher positive enthalpy of formation because of the introduction of tetrazole ring.In which,compound 3 has the highest enthalpy of formation,reaching 1090.07kJ/mol.Compound 1 has equal detonation velocity and detonation pressure as RDX.Compounds 1-3 have better detonation properties than TNT except compound 2 has a lower density.Comprehensively compared with compounds 2 and 3,the performance of compound 1 is the best,with density of 1.76g/cm3,detonation velocity 8590m/s and detonation pressure 32.3GPa.关键词
有机化学/3,4-双(5-氢-1-四唑基)呋咱/呋咱四唑类含能化合物/胺化/生成焓Key words
organic chemistry/3/4-bis(5H-1-tetrazolyl)furazan/energetic materials of furazan-tetrazole/amination/enthalpy of formation分类
军事科技引用本文复制引用
万新军..3,4-双(5-氢-1-四唑基)呋咱的合成及理论计算[J].火炸药学报,2017,40(2):60-64,5.基金项目
巢湖学院自然科学基金资助项目(No.XLY-201507) （No.XLY-201507）
