| 共轭和笼状体系精确生成热的计算 |
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| 引用本文： | 肖继军,张骥,肖鹤鸣.共轭和笼状体系精确生成热的计算[J].含能材料,2002,10(3):136-138. |
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| 作者姓名： | 肖继军 张骥 肖鹤鸣 |
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| 作者单位： | 南京理工大学化工学院,江苏,南京,210094 |
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| 摘 要： | 以四唑衍生物和多取代基立方烷为例，评介了通过合理选择参照物、将设计等键等电子对反应简便地用于有机共轭和笼状体系的精确生成熟的计算方法。还以实例指出以“基团加和法”求生成热的局限性。
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| 关 键 词： | 笼状体系 生成热 等健反应 共轭体系 四唑衍生物 笼状化合物 多取代立方烷 DFT方法 钝感起爆药剂 |
| 文章编号： | 1006-9941(2002)03-0136-03 |
| 收稿时间： | 4/9/2002 12:00:00 AM |
| 修稿时间： | 2002年4月9日 |
Accurate Calculation of Heats of Formation for Conjugated and Cage Systems |
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| Affiliation: | Chemical Engineering Institute, Nanjing University of Science and Technology, Nanjing 210094, China;Chemical Engineering Institute, Nanjing University of Science and Technology, Nanjing 210094, China;Chemical Engineering Institute, Nanjing University of Science and Technology, Nanjing 210094, China |
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| Abstract: | The calculation method of the accurate heats of formation for conjugated and cage systems has been reviewed, by choosing suitable reference compound and designing isodesmic reaction and taking examples of tetrazole derivatives and polysubstitut cubanes (i.e.the tetrazole and the cubane cage skeleton is not broken). It is pointed that the application of the group addition method to calculate the heats of formation is restricted in some case, for example, to calculate the heats of formation for polynitrocubanes. |
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| Keywords: | heat of formation isodesmic reaction conjugated system tetrazole derivative cage compound polysubstitute cubane density functional theory method |
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