Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (09): 784-788.doi: 10.3866/PKU.WHXB19980904

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Theoretical Study on the Cycloaddition Reaction of Dichlorocarbene and Formaldehyde

Lu Xiu-Hui, Wang Yi-Xuan, Deng Cong-Hao   

  1. Chemistry Department,Jinan University,Jinan 250002|Institute of Chemsity of Shandong University,Jinan 250100
  • Received:1997-12-08 Revised:1998-01-24 Published:1998-09-15
  • Contact: Lu Xiu-Hui

Abstract:

The cycloaddition reaction of singlet dichlorocarbene and formaldehyde has been studied by using ab initio method. The intermediate complex and transition state of this reaction have been optimized. The mechanism of the reaction has been discussed. It is found that in this reaction a complex is formed first from the reactants and then the complex isomerized to the product. The thermodynamic and kinetic properties of the reaction have been calculated with statistical thermodynamics and transition-state theory(TST) based on the ah initio level and the results have been discussed.

Key words: Halocarbene, Cycloaddition reaction, Ab initio calculation, Thermodynamic and kinetic properties