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含能材料  2010 

2,6,8,12-四硝基-2,4,6,8,10,12-六氮杂异伍兹烷的合成及量子化学研究

DOI: 10.3969/j.issn.1006-9941.2010.02.001

Keywords: 有机化学,四硝基六氮杂异伍兹烷(TNH2IW),合成,密度泛函理论(DFT),爆轰性能

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Abstract:

以2,6,8,12-四乙酰基-2,4,6,8,10,12-六氮杂异伍兹烷(TAIW)为原料,经过三氟乙酸酐保护、硝化、脱保护等反应,制得了2,6,8,12-四硝基-2,4,6,8,10,12-六氮杂异伍兹烷(TNH2IW);用SnCl2分步还原六硝基六氮杂异伍兹烷(HNIW,CL-20)也可制得TNH2IW。在DFT-B3LYP/6-31G*水平下求得了TNH2IW的分子几何、电荷分布和热力学性质,计算了TNH2IW的热容、熵等热力学参数,给出了这些参数和温度之间的函数关系。在不破坏笼形结构和硝基的原则下通过构建等键反应求得TNH2IW的生成热为461kJ·mol-1。计算表明TNH2IW的爆速为9.13km·s-1,爆压为38.9GPa,爆轰性能高于TNT和RDX,与HMX相当。

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