高等学校化学学报 ›› 1992, Vol. 13 ›› Issue (8): 1106.

• 论文 • 上一篇    下一篇

甲亚胺1,2-脱氢过程中化学键变化的量子拓扑研究

孟令鹏1, 蔡新华1, 郑世钧1, 赵成大2, 陈彬2   

  1. 1. 河北师范学院化学系, 石家庄, 050091;
    2. 东北师范大学化学系
  • 收稿日期:1991-07-29 出版日期:1992-08-24 发布日期:1992-08-24
  • 通讯作者: 郑世钧

Quantum Topological Study on the Changes of Chemical Bonds in 1,2-Dehydrogenation of Methylenimine

MENG Ling-Peng1, CAI Xin-Hua1, ZHENG Shi-Jun1, ZHAO Cheng-Da2, CHEN Bin2   

  1. 1. Department of Chemistry, Hebei Teacher s College, Shijiazhuang, 050091;
    2. Department of Chemistry, Northeast Normal University, Changchun
  • Received:1991-07-29 Online:1992-08-24 Published:1992-08-24

摘要: 在IRC解析的基础上,用电子密度的量子拓扑分析方法研究了甲亚胺1,2-脱氢过程中化学键的变化.反应途径中各点化学键的拓扑性质可以清楚地反映出化学键断裂及生成过程,计算结果进一步证明该反应为协同非同步反应.本工作为研究化学反应过程提供了一种新的方法。

关键词: 量子拓扑, 电子密度, 反应途径, 化学键

Abstract: After the reaction ergodography,the changes of chemical bonds in 1,2-dehydrogena tion of methylenimine were studied by means of topological analysis on the electron charge density.The breakage and formation of chemical bonds in the reaction path can be understood clearly from the topological properties at the critical points of these bonds.Our results present a further certification for the conclusion of the reaction which is cooperative but synchronous.Our work provides a new method for studying chemical reaction as well.

Key words: Quantum topology, Electron charge density, Reaction path, Chemical bond

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