期刊信息
- 刊名： 河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
- 主办： 河北师范大学
- ISSN： 1000-5854
- CN： 13-1061/N
- 中国科技核心期刊
- 中国期刊方阵入选期刊
- 中国高校优秀科技期刊
- 华北优秀期刊
- 河北省优秀科技期刊
Study on Addition Reactions of Nitriliums with Bicyclo[2,2,1]-hept-2-ene
摘要/Abstract
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.
The mechanisms on addition reactions of nitrilium [R-C-N-CH(R1R2)]+ with bicycle [2,2,1]-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.