| 有机叠氮化物几何构型和生成热的分子轨道研究 |
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| 引用本文： | 陈兆旭,宋伟红,肖鹤鸣.有机叠氮化物几何构型和生成热的分子轨道研究[J].含能材料,1999,7(3):103-109. |
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| 作者姓名： | 陈兆旭 宋伟红 肖鹤鸣 |
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| 作者单位： | 南京理工大学化学系,江苏,南京,210094 |
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| 摘 要： | 用ＡＭ１、ＰＭ３、ＭＮＤ烽ＭＩＮＤＯ／３四种半经验分子轨道（ＭＯ）方法对５５种有机叠氮化合物的分子可构型进行了全优化计算，与已有的气相实验构型进行比较，发现ＡＭ１法偏差较小，ＰＭ３和ＭＮＤＯ次之。ＡＭ１法计算所得生成热与基团加和法求得的结果最接近，ＭＩＮＤＯ／３计算结果偏差最大。
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| 关 键 词： | 有机叠氮化物 分子轨道法 分子几何构型 生成热 |
| 收稿时间： | 1998/10/5 0:00:00 |
Investigation on Geometry and Heat of Formation of Organic Azides by MO Methods |
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| CHEN Zhao-xu,SONG Wei-hong and XIAO He-ming.Investigation on Geometry and Heat of Formation of Organic Azides by MO Methods[J].Chinese Journal of Energetic Materials,1999,7(3):103-109. |
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| Authors: | CHEN Zhao-xu SONG Wei-hong and XIAO He-ming |
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| Affiliation: | Nanjing University of Science and Technology, Nanjing 210094, China;Nanjing University of Science and Technology, Nanjing 210094, China;Nanjing University of Science and Technology, Nanjing 210094, China |
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| Abstract: | The geometries of 55 organic azides were fully optimized by using the semiempirical molecular orbi tal (MO) methods of AM1,PM3,MNDO and MINDO/3. Compared with the available experimental geometry parameters in gaseous phase,it is found that the calculation error from AM1 is the smallest and the next are those from PM3 and MNDO.Among four MO methods used, the heat of formation computed with AM1 is the closest to the results obtained from group additivity method. The results from MINDO/3 are the worst. |
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| Keywords: | heat of formation molecular geometry molecular orbital (MO) method organic azide |
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