| 氮杂炔正离子与二环烯加成反应的理论研究 |
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| 引用本文： | 林雪飞,杨思娅,孙成科.氮杂炔正离子与二环烯加成反应的理论研究[J].河北师范大学学报(自然科学版),2006,30(4):432-436. |
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| 作者姓名： | 林雪飞 杨思娅 孙成科 |
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| 作者单位： | 曲靖师范学院,化学与生命科学系,云南,曲靖,655011 |
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| 基金项目： | 国家自然科学基金
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曲靖师范学院校科研和教改项目 |
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| 摘 要： | 采用量子化学密度泛函B3LYP方法在6-31G**水平上研究了氮杂炔正离子R-C≡N-CH(R1R2)] 与二环2,2,1]-2-庚烯的反应机理.优化得到各驻点的几何构型,通过振动分析和内禀反应坐标对过渡态进行了确认,解析了反应路径;并在同一水平上研究了当R,R1和R2分别为不同烷烃取代基的同分异构体时,得到不同产物的反应情况,找出这类反应随取代基不同的变化规律.
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| 关 键 词： | 氮杂炔正离子 二环庚烯 同分异构体 加成反应 |
| 文章编号： | 1000-5854(2006)04-0432-05 |
| 收稿时间： | 2005-11-03 |
| 修稿时间： | 2005-12-19 |
Study on Addition Reactions of Nitriliums with Bicyclo [2,2,1]-hept-2-ene |
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| LIN Xue-fei,YANG Si-ya,SUN Cheng-ke.Study on Addition Reactions of Nitriliums with Bicyclo [2,2,1]-hept-2-ene[J].Journal of Hebei Normal University,2006,30(4):432-436. |
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| Authors: | LIN Xue-fei YANG Si-ya SUN Cheng-ke |
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| Institution: | Department of Chemistry and Life Sciences, Qujing Normal University, Yunnan Qujing 655011, China |
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| Abstract: | The mechanisms on addition reactions of nitrilium RCN(CH(R~1R~2))]~+ with bicycle-hept-2-ene have been studied by using the density function theory B3LYP method at 6-311G~(**) level.The influence of different substituents to the addition reaction has also been investigated to research into the reaction law.The geometries and the energies of the stationary points in the reaction processes were calculated.The transition states have further been confirmed by intrinsic reaction coordinates(IRC) and characterized by the number of imaginary vibrational frequency. |
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| Keywords: | nitrilium bicyclo[ 2 2 1 ]-hept-2-ene isomeric compound additional reaction |
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