物理化学学报 >> 1994, Vol. 10 >> Issue (02): 154-158.doi: 10.3866/PKU.WHXB19940213

研究简报 上一篇    下一篇

双桥反应机理的从头计算研究

刘跃, 赵成大, 黄敬安   

  1. 牡丹江师院化学系,黑龙江省东京城 157422| 东北师大化学系,长春 130024
  • 收稿日期:1992-06-18 修回日期:1992-10-23 发布日期:1994-02-15
  • 通讯作者: 刘跃

Study on Bi-bridge Reaction Mechanism by Ab initio Molecular Orbital Calculation

Liu Yue, Zhao Cheng-Da, Huang Jing-An   

  1. Department of Chemistry, Mudanjiang Teachers' College, Dongjiangcheng 157422| Department of Chemistry, Northeast Normal University, Changchun 130024
  • Received:1992-06-18 Revised:1992-10-23 Published:1994-02-15
  • Contact: Liu Yue

关键词: 双桥反应, 从头计算, 邻基参与

Abstract:

Based on neighbouring group participation, we have proposed a bi-bridge reaction mechanism, i.e. in the path of the reaction, there is a bi-bridged structure with two bridging atoms across a single carbonus-cacbon bond. We have studied it by ab initio molecular orbital calculation. And all the geometries of the bi-bridge structines studied by us are transition states of the bi-bridge reaction. The theoretical data of structures, energies, and charge distribution give good information about such kind of reactions.

Key words: Bi-bridge reaction mechansim, Ab initio calculation, Neighbouring group participation