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Citation: Li Qing-Ming, Fu Xiao-Yuan, Zhang Jing-Chang, Cao Wei-Liang. The Topological Characteristics of the Structures in the Vicinity of Transition State of HCN→HNC Isomerization[J]. Acta Physico-Chimica Sinica, ;1992, 8(06): 724-727. doi: 10.3866/PKU.WHXB19920602 shu

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

1.
Beijing Normal University, Beijing 100875; Beijing Institute of Chemical Technology, Beijing 100029

Received Date: 10 June 1992
Available Online: 15 December 1992

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.
- Topological analysis; IRC; transition state; HNC; HCN
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