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含能材料  2010 

硝基吡唑类衍生物的结构和爆轰性能的理论研究

DOI: 10.3969/j.issn.1006-9941.2010.03.003

Keywords: 物理化学,含能材料,硝基吡唑,硝基衍生物,密度泛函理论,热力学性质,爆轰性能

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Abstract:

采用B3LYP/6-311G**方法对24种硝基吡唑类衍生物体系进行了全优化,几何优化结果表明所有化合物均无虚频,为势能面上的稳定结构;采用Monte-Carlo方法理论估算了24种化合物的密度,并设计等键等电子反应计算了其生成焓;运用Kamlet-Jacobs预测了爆速、爆压,其爆速在6.42~9.00km·s-1之间。结果表明:吡唑环上有一定的芳香性,所设计的系列硝基吡唑化合物能量较高,是有潜力的含能材料候选物。

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