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含能材料  2015 

3,4-双(四唑-5-基)氧化呋咱的简易合成及晶体结构

DOI: 10.11943/j.issn.1006-9941.2015.12.004

Keywords: 合成 富氮唑类化合物 晶体结构 静电势

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Abstract:

以3, 4-二氰基氧化呋咱和叠氮化钠为原料,以水做溶剂,在ZnCl2催化作用下,经环化反应合成了3, 4-双(四唑-5-基)氧化呋咱,总收率达91%。采用红外光谱、核磁共振、元素分析、X射线单晶衍射进行了结构表征。结果表明,晶体属于正交晶系,空间群为P212121,晶体学参数:a=6.1172(14)?, b=9.657(2)?, c=14.220(3)?, V=840.0(3)?3, Z=4, Dc=1.76 g·cm-3, F(000)=448, μ=0.147 mm-1, S=1.031, R1=0.008,wR2=0.2523。3, 4-双(四唑-5-基)氧化呋咱分子基本在一个平面,表明分子中存在强烈的共轭效应。同时,分子中氮原子之间存在大量的弱键,能够提高化合物的密度和热稳定性

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