| 取代硝基苯类炸药的撞击感度与分子内共振氢键的关系 |
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| 引用本文： | 张德纯,张艳秋.取代硝基苯类炸药的撞击感度与分子内共振氢键的关系[J].火炸药学报,1998(1). |
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| 作者姓名： | 张德纯 张艳秋 |
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| 作者单位： | 苏州大学化学系 |
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| 摘 要： | 利用ＡＭ１方法研究了３０个取代硝基苯类化合物的分子结构。结果表明，撞击感度与分子中起引发作用的引发键（ＴｒｉｇｇｅｒＢｏｎｄ）密切相关。有酚基存在时，引发键是Ｏ－Ｈ，对其它取代硝基苯类化合物，引发键是Ｃ－ＮＯ２。引发键的不同是由分子内氢键共振方式不同所致。ｈ５０与引发键的键长有线性关系，相关系数分别为－０．９９与－０．９４。
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| 关 键 词： | 取代硝基苯 炸药 撞击感度 分子内共振氢键 |
Impcat Sensitivity and Intramolecular Hydrogen Bond in Sustituted Nitrobenzenes |
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| Zhang Dechun,Zhang Yanqiu.Impcat Sensitivity and Intramolecular Hydrogen Bond in Sustituted Nitrobenzenes[J].Chinese Journal of Explosives & Propellants,1998(1). |
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| Authors: | Zhang Dechun Zhang Yanqiu |
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| Affiliation: | Zhang Dechun Zhang Yanqiu Department of Chemistry,Suzhou University 215006) |
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| Abstract: | The relations between impact sensitivity and various molecular properties in 30 substituted nitrobenzenes were studied using AM1 method. It is found that the bond length of the trigger bond in the molecule is linearly correlated with the h50 very well. The hydroxynitrobenzenes are completely different from the others in this respect, suggesting the trigger bond in these molecules is the O-H bond in contrast to the C-NO 2 bond in the others. The differency is originated from their different resonance assisted intramolecular hydrogen bonds. |
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| Keywords: | Nitrobenzenes Explosives Impact sensitivity Intramolecular hydrogen |
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