| 硝基三唑类衍生物的结构和爆轰性能的理论研究 |
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| 引用本文： | 雷锋斌,朱佳平,曹端林.硝基三唑类衍生物的结构和爆轰性能的理论研究[J].兵工学报,2011,32(1):8-16. |
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| 作者姓名： | 雷锋斌 朱佳平 曹端林 |
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| 作者单位： | (中北大学 化工与环境学院， 山西 太原 030051) |
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| 摘 要： | 采用B3LYP/6-31+G**方法对21种硝基三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21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7.08～9.53 km/s之间...
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| 关 键 词： | 含能材料 硝基三唑 硝基衍生物 密度泛函理论 热力学性质 爆轰性能 |
Theoretical Research on Structures and Detonation Performance for Nitro Derivatives of Triazole |
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| LEI Feng-bin,ZHU Jia-ping,CAO Duan-lin.Theoretical Research on Structures and Detonation Performance for Nitro Derivatives of Triazole[J].Acta Armamentarii,2011,32(1):8-16. |
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| Authors: | LEI Feng-bin ZHU Jia-ping CAO Duan-lin |
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| Affiliation: | (School of Chemical Engineering and Environment, North University of China, Taiyuan 030051, Shanxi, China) |
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| Abstract: | Twenty-one nitrotriazole compounds and its derivatives were calculated by density functional theory.Their optimized geometries and electronic structures were computed at the B3LYP/6-31+G(d,p) level.The optimized geometries of these compounds show that they have no imaginary frequencies,and they are stable on the potential energy surface.The heat capacity and enthalpy of some representative compounds at different temperatures were obtained by statistic thermodynamics.In order to calculate the standard enthal... |
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| Keywords: | energetic materials nitrotriazole nitro derivative density functional theory thermodynamic property detonation performance |
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