| 1,2,4,5-四嗪含氮取代基衍生物结构和性质的理论研究 |
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| 引用本文： | 梁晓琴,蒲雪梅,田安民.1,2,4,5-四嗪含氮取代基衍生物结构和性质的理论研究[J].有机化学,2011,31(3). |
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| 作者姓名： | 梁晓琴 蒲雪梅 田安民 |
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| 作者单位： | 1. 四川师范大学化学与材料科学学院,成都,610068
2. 四川大学化学学院,成都,610064 |
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| 摘 要： | 在B3LYP/aug-cc-pvDZ理论水平上研究了CN,NO2,NH2,N3,N2H,NHNH2,N4H和N4H3含氮取代基取代1,2,4,5-四嗪环上的两个氢原子生成的衍乍物,预测了它们的分f构犁、分解能及含能性质.对衍生物分解能的研究结果表明.CN取代的衍生物的分解能比未取代时更高,而其余基团的取代使分解能降低.生成热的研究显示取代基化合物的生成热越大,取代1,2,4,5-四嗪中的氢原子后生成衍生物的牛成热也越大;CN,N3和N4H取代的1,2,4,5-四嗪衍生物的单位原子生成热在83.1～95.2 kJ,比文献报道的三叠氮基-均三嗪的(70.2 kJ)更高;N4H,N3,N4H3,N2H和CN取代的1,2,4,5-四嗪衍生物,生成热在904.9～1496.6 kJ·mol-1,但N4H和N4H3取代的衍生物分解能较小,稳定性较差.
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| 关 键 词： | 高能量密度物质 1 2 4 5-四嗪 含氮取代基 分解能 生成热 |
Theoretical Studies on Structures and Properties of 1,2,4,5-Tetrazine Derivations Substituted by Substitutent Groups Containing Nitrogen |
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| Liang Xiaoqin,Pu Xuemei,Tian Anmin.Theoretical Studies on Structures and Properties of 1,2,4,5-Tetrazine Derivations Substituted by Substitutent Groups Containing Nitrogen[J].Chinese Journal of Organic Chemistry,2011,31(3). |
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| Authors: | Liang Xiaoqin Pu Xuemei Tian Anmin |
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| Institution: | Liang,Xiaoqin,a Pu,Xuemeib Tian,Anminb (a College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610068)(b College of Chemistry,Sichuan University,Chengdu 610064) |
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| Abstract: | B3LYP/aug-cc-pvDZ level of theory is applied to study the geometries,bond dissociation ener-gies and properties of energetic material of 1,2,4,5-tetrazine derivatives in which hydrogen atoms of 1,2,4,5-tetrazine have been substituted by CN,NO2,NH2,N3,N2H,NHNH2,N4H and N4H3 groups.Compared with the parent molecule unsubstituted,derivative substituted by CN group results in higher bond dissociation energies,whereas the other lead to lower ones.The studies indicated that the higher heats of formation of compou... |
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| Keywords: | high energy density material 1 2 4 5-tetrazine substitutent groups containing nitrogen disso-ciation energy heat of formation |
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