物理化学学报 >> 1992, Vol. 8 >> Issue (06): 724-727.doi: 10.3866/PKU.WHXB19920602

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HCN→HNC异构化反应过渡态附近的拓扑特性

李庆明; 傅孝愿; 张敬畅; 曹维良   

  1. 北京师范大学化学系，北京 100875；北京化工学院应化系
  • 收稿日期:1992-06-10 修回日期:1992-07-04 发布日期:1992-12-15
  • 通讯作者: 傅孝愿

The Topological Characteristics of the Structures in the Vicinity of Transition State of HCN→HNC Isomerization

Li Qing-Ming; Fu Xiao-Yuan; Zhang Jing-Chang; Cao Wei-Liang   

  1. Beijing Normal University, Beijing 100875; Beijing Institute of Chemical Technology, Beijing 100029
  • Received:1992-06-10 Revised:1992-07-04 Published:1992-12-15
  • Contact: Fu Xiao-Yuan

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关键词: IRC, 过渡态, 拓扑分析, HNC, HCN

Abstract: In this paper,thermal isomerization of HCN to isocyanide HNC has been studied. The topological properties of the structures of some points on IRC path in the vicinity of transition state have been analyzed. It is found that the transition state for HCN→HNC isomerization reaction is a bond switching point on IRC path in view of its topological properties. It is a point wherc the "old" chemical bond H—C begins to break and a "new" bond between H atom and the bond critical point of CN begins to form and this state lasts for a period about ΔS=0.3 (from S=0.00 to S=0.30) on the IRC path. The changes of other properties along the IRC reaction path has also been discussed.
Together with the reverse reaction, it is realized that the changing of topological properties of structures in the vicinity of transition state on IRC path is different for exothermal and endothermal reactions.

Key words: Topological analysis, IRC, transition state, HNC, HCN