| 吡嗪类硝基衍生物结构与爆轰性能的DFT研究 |
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| 引用本文： | 陈铁旦,王卷刚.吡嗪类硝基衍生物结构与爆轰性能的DFT研究[J].计算机与应用化学,2011,28(5):569-574. |
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| 作者姓名： | 陈铁旦 王卷刚 |
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| 作者单位： | 淮北师范大学化学与材料科学学院，安徽，淮北，235000 |
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| 摘 要： | 采用B3LYP/6-311++G**方法对26种硝基吡嗪类衍生物体系进行了全优化,几何优化结果表明所有优化后的化合物结构均无虚频,为势能面上的稳定结构；采用Monte-Carlo方法理论估算了26种化合物的密度,随着硝基数目的增加,密度增加;并设计等键等电子反应计算了其生成焓及其热力学性质,硝基数目逐渐增加时,Cp、S...
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| 关 键 词： | 硝基吡嗪 硝基衍生物 密度泛函理论 热力学性质 爆轰性能 |
Structures and detonation performance for nitro derivatives of pyrazine by density functional theory |
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| Chen Tiedan,Wang Juangang.Structures and detonation performance for nitro derivatives of pyrazine by density functional theory[J].Computers and Applied Chemistry,2011,28(5):569-574. |
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| Authors: | Chen Tiedan Wang Juangang |
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| Affiliation: | Chen Tiedan and Wang Juangang (School of Chemistry and Material Science,Huaibei Normal University,Huaibei,235000,Anhui,China) |
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| Abstract: | Twenty-six nitropyrazine compounds and its derivatives have been calculated by density functional theory.Their optimized geometries and electronic structures were computed at the B3LYP/6-311++G(d,p) level.Optimized geometries of these compounds show that they have no inmaginary 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 standard enthal... |
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| Keywords: | energetic materials nitropyrazine nitro derivative thermodynamic property detonation performance density functional theory batch |
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