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含能材料  2014 

对称的吡嗪并环脲硝基衍生物结构和性能的量子化学研究

DOI: 10.11943/j.issn.1006-9941.2014.06.013

Keywords: 量子化学,爆轰性能,环脲硝胺,吡嗪环

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Abstract:

运用密度泛函理论DFT-B3LYP/6-31G**方法得到了对称的吡嗪并环脲硝基衍生物的分子几何构型和电子结构。用量子化学方法计算了理论密度和生成热,用Kamlet-Jacobs方程计算了爆速和爆压,对这些硝基衍生物的结构-性能关系进行了研究。结果表明,分子中硝基的数量、位置、环境和分子结构的对称性是影响对称吡嗪并环脲硝基衍生物热稳定性和爆轰性能的一些主要因素。1,3,5,7-四硝基-5,7-二氢二咪唑[4,5-b:4′,5′-e]吡嗪-2,6(1H,3H)-二酮的理论密度为2.03g·cm-3,生成热为265.63kJ·mol-1,爆速为9.08km·s-1,爆压为39.22GPa。1,3,5,7-四硝基-2,6-二氧杂-1,2,3,5,6,7-六氢二咪唑[4,5-b:4′,5′-e]吡嗪-4-氧化物的结构是不稳定的。这些计算结果为新型高能量密度材料的设计和合成提供了基础研究数据。

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