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Citation: Liu Ruozhuang, Yu Jianguo. A THEORETICAL STUDY ON THE REACTION PATH OF THE REARRANGEMENT OF VINYLIDENE TO ACETYLENE[J]. Acta Physico-Chimica Sinica, ;1985, 1(01): 49-56. doi: 10.3866/PKU.WHXB19850107 shu

A THEORETICAL STUDY ON THE REACTION PATH OF THE REARRANGEMENT OF VINYLIDENE TO ACETYLENE

1.
Quantum Chemistry Group; Department of Chemistry; Beijing Normal University

Received Date: 10 August 1984
Available Online: 15 February 1985

Recent experiments have indicated that vinylidene is a reaction intermediate when HCI is eliminated from a-chloro olefins in a three center mechanism.Theoretical studies have concentrated on the vinyhdene and its rearrangement to acetylene, i.e. on the reactant, transition state and the product, but not on the reaction path.
In this paper, based on ab initio(STO-3G)SCF MO, the IRC (intrinsic reaction coordinate) of this rearrangement reaction was found out by a numerical method proposed by Morokuma to solve the Fukui′s IRC differential equations. According to the IRC, in the course of the reaction, the reaction energy varies mainly with ∠H_aCC. The change of the relative positions of different atoms in the system along the reaction path has been discussed. ...
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