| 硝酮与烯烃的1,3-偶极环加成反应区位和立体选择性的量子化学计算研究 |
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| 引用本文： | 孙丽曼,刘跃.硝酮与烯烃的1,3-偶极环加成反应区位和立体选择性的量子化学计算研究[J].哈尔滨师范大学自然科学学报,2004,20(6):73-77. |
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| 作者姓名： | 孙丽曼 刘跃 |
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| 作者单位： | 哈尔滨师范大学;哈尔滨师范大学 |
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| 摘 要： | 硝酮与烯烃反应的产物是有机化学中用来合成氨基糖的重要中间体，为了得到预期的产物，将涉及反应的区位与立体选择性，本文以原有的实验结果为基础，采用了密度泛函方法(DFT)在B3LYP／6-31G^*水平上对反应进行了理论计算研究，本文中所选择的反应体系的理论计算结果与实验结果得到了很好的符合。
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| 关 键 词： | 硝酮 1 3-偶极环加成 区位选择性 立体选择性 密度泛涵(DFT) |
| 修稿时间： | 2004年9月17日 |
A COMPUTATIONAL STUDY ON REGIO- AND STEREOSELECTIVITY OF AMINO SUGAR SYNTHESIZED BY THE 1,3 -DIPOLAR CYCLOADDITION REACTIONS |
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| Sun Linman,Liu Yue.A COMPUTATIONAL STUDY ON REGIO- AND STEREOSELECTIVITY OF AMINO SUGAR SYNTHESIZED BY THE 1,3 -DIPOLAR CYCLOADDITION REACTIONS[J].Natural Science Journal of Harbin Normal University,2004,20(6):73-77. |
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| Authors: | Sun Linman Liu Yue |
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| Institution: | Harbin Normal University |
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| Abstract: | Cycloaddition outcome of nitrone with alkene is an important intermediate to synthesize amino sugar in organic chemistry. It is necessary to consider regio- and stereoselectivity for achieving expected product. This paper is based on primitive experiment results. The experimental cycloaddition reactions have been investigated through molecular orbital calculations at B3LYP/6-31G* theory level. The judgement of whether theory calculation results being in correspondence with experiment results is our purpose, and further explanation that theory calculation is instructmental in experiment is achieved. Especially giving explanation of regio- and stereoselectivity. Theory computation results are in agreement with experiment results in the paper. |
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| Keywords: | Nitrone 1 3-Dipole cycloaddition Regioselectivity Stereoselectivity DFT |
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