| 多硝基芳香化合物撞击感度的理论研究 |
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| 引用本文： | 黄新旺,曾荣英,邝代治,杨英辉,蒋丽平.多硝基芳香化合物撞击感度的理论研究[J].衡阳师范学院学报,2004,25(6):62-65. |
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| 作者姓名： | 黄新旺 曾荣英 邝代治 杨英辉 蒋丽平 |
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| 作者单位： | 衡阳师范学院,化学与材料科学系,湖南,衡阳,421008 |
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| 摘 要： | 采用密度泛函的方法，在3—21G基组水平上，对五种多硝基芳香化合物TNA(Ⅰ)、2，3．4，6-四硝基苯胺(Ⅱ)、五硝基苯胺(Ⅲ)、DATB(Ⅳ)、TATB(Ⅴ)炸药的撞击感度进行了理论研究，探讨苯环上引入氨基和硝基对该类炸药撞击敏感度的影响。结果表明，利用Mulliken键级可以很好的解释分子的撞击感度，氨基引入苯环后，炸药的撞击感度减小，硝基引入苯环后，撞击感度也发生了变化，其撞击敏感度顺序为：Ⅰ＞Ⅲ＞Ⅱ＞Ⅳ＞Ⅴ。
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| 关 键 词： | 密度泛函 多硝基芳香化合物 撞击感度 |
| 文章编号： | 1673-0313(2004)06-0062-04 |
| 修稿时间： | 2004年9月3日 |
Theoretical Study on the Impact Sensitivity of Polynitroaromatics |
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| HUANG Xin-wang,ZENG Rong-ying,KUANG Dai-zhi,YANG Ying-hui,JIANG Li-ping.Theoretical Study on the Impact Sensitivity of Polynitroaromatics[J].journal of Hengyang Normal University,2004,25(6):62-65. |
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| Authors: | HUANG Xin-wang ZENG Rong-ying KUANG Dai-zhi YANG Ying-hui JIANG Li-ping |
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| Abstract: | In this paper, the impact sensitivity of five species of polynitroaromatical molecule and the influences of impact sensitivity that -NH_2 groups and -NO_2 groups are introducted to benzene of this kind of dynamite has been studied by using DFT method and taking 3-21G basis set. The caculated results show that the impact sensitivity can be well explained by the Mulliken bond order of trigger linkage, the sensitivity is decreased when -NH_2 groups introducted to benzene, and the sensitivity is also changed when -NO_2 groups introducted to benzene. |
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| Keywords: | DFT Polynitroaramatics Impact sensitivity |
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