Acta Phys. -Chim. Sin. ›› 1994, Vol. 10 ›› Issue (07): 591-596.doi: 10.3866/PKU.WHXB19940704

• ARTICLE • Previous Articles     Next Articles

An Ab initio Study on a New Pathway for the Synthesis of Oxirane

Chen Bao-Ji, Chen De-Zhan, Liu Feng-Ling, Ning Shi-Guang   

  1. Department of Chemsitry, Shandong Teachers University, Jinan 250014
  • Received:1992-12-30 Revised:1993-04-05 Published:1994-07-15
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Abstract:

The synthetic reaction, CH_2O+CH_2 (~1A)=C_2H_4O, has been studied by means of ab initio method at the MP4/6-31*//RHF/6-31G* level. The results indicate that the reaction proceeds in two steps. The first step involves the formation of molecular complex(MC). In this step, the energy of the reaction system descends and there is no potential barrier. The second step is the rearrangement of MC to oxirane with potential barrier of 36.99 kJ·mol~(-1); this step is the rate control step for the overall reaction. The thermody-namic and kinetic properties of the synthetic reaction are calculated and discussed. This synthetic reaction might be a new pathway for the synthesis of oxirane.

Key words: Synthesis, Oxirane, Methylene, Formaldehyde, Ab initio