Chem. J. Chinese Universities ›› 1992, Vol. 13 ›› Issue (4): 513.

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Theoretical Study on the Thermolysis of Thietane

CHEN Guang-ju1, FU Xiao-yuan1, TANG Ao-qing2   

  1. 1. Dept. of Chem., Beijing Nor. Univ., Beijing, 100875;
    2. Inst. of Theor. Chem., Jilin Univ.
  • Received:1991-04-20 Online:1992-04-24 Published:1992-04-24

Abstract: The mechanism of the thermolysis of thietane to form ethylene and thioformaldehyde has been studied by using ab initio SCF MOmethod at STO-3G* and 3-21G* levels.It has been found that there are two possible stepwise pathways and the cleavage of C-Sbond is preferred over that of C-Cbond.The basic characteristic of these two step processes is to produce biradical intermediates.

Key words: Thietane, Ab initio, Thermolysis, Reaction mechanism

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