| 三乙酰基三甲酰基六氮杂异伍兹烷的合成及性质 |
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| 引用本文： | 李丽洁,陈树森,金韶华,陈华雄,王爱英.三乙酰基三甲酰基六氮杂异伍兹烷的合成及性质[J].北京理工大学学报,2007,27(1):73-76. |
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| 作者姓名： | 李丽洁 陈树森 金韶华 陈华雄 王爱英 |
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| 作者单位： | 北京理工大学,材料科学与工程学院,北京,100081;北京理工大学,材料科学与工程学院,北京,100081;北京理工大学,材料科学与工程学院,北京,100081;北京理工大学,材料科学与工程学院,北京,100081;北京理工大学,材料科学与工程学院,北京,100081 |
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| 摘 要： | 合成了六苄基六氮杂异伍兹烷(HBIW)一次氢解产物中的主要杂质三乙酰基三苄基六氮杂异伍兹烷(TATBIW),通过柱层析纯化得到纯度＞99.99%的TATBIW,以纯度＞99.99%的TATBIW进行二次氢解合成了三乙酰基三甲酰基六氮杂异伍兹烷(TATFIW).采用Gaussian98软件包,在B3LYP/6-31G水平计算了TATFIW的分子结构、红外光谱以及热力学性质.计算的红外光谱与实验红外光谱比较,频率相对误差小于3%.结构分析表明:在硝硫混酸中硝化TATFIW制备六硝基六氮杂异伍兹烷时,主要杂质是五硝基一甲酰基六氮杂异伍兹烷.
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| 关 键 词： | 三乙酰基三甲酰基六氮杂异伍兹烷 合成方法 含能材料 量化计算 密度泛函理论(B3LYP) |
| 文章编号： | 1001-0645(2007)01-0073-04 |
| 收稿时间： | 2006/6/22 0:00:00 |
| 修稿时间： | 06 22 2006 12:00AM |
Synthesis and Reactivety Character of Triacetyltriformyl Hexaazaisowurtzitane |
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| LI Li-jie,CHEN Shu-sen,JIN Shao-hu,CHEN Hua-xiong and WANG Ai-ying.Synthesis and Reactivety Character of Triacetyltriformyl Hexaazaisowurtzitane[J].Journal of Beijing Institute of Technology(Natural Science Edition),2007,27(1):73-76. |
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| Authors: | LI Li-jie CHEN Shu-sen JIN Shao-hu CHEN Hua-xiong and WANG Ai-ying |
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| Institution: | School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China |
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| Abstract: | The dominating impurity triacetyltribenzyl Hexaazaisowurtzitane(TATBIW) was synthesized in the first hydrogenolysis of hexabenzyl Hexaazaisowurtzitane(HBIW). The purification of TATBIW was carried out through column analysis.Triacetyltriformyl Hexaazaisowurtzitane(TATFIW) was synthesized in the second hydrogenolysis of TATBIW(the purity>99.99%),and identified by IR and MS.By means of Gaussian 98 packages software,at the level of B3LYP/6-31G,the structure of TATFIW has been optimized.The IR spectrum and the thermodynamic character of TATFIW were calculated.The calculated and the experiment IR harmonic frequencies and intensities of TATFIW are listed,and the relative error of harmonic frequencies is found to be less than 3%.Judging from the analysis of the structure,the dominating impurity in the process of synthesizing HNIW is pentanitroformyl Hexaazaisowurtzitane(PNMFIW) existing in the nitryl-sulfuric acid agent. |
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| Keywords: | TATFIW synthesis energetic materials quantum chemistry computation density function theory(B3LYP) |
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