Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (03): 243-247.doi: 10.3866/PKU.WHXB20000310

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Theoretical Study on the Mechanism of [2+2] Cycloaddition of Ketenimine with Imine

Wu Peng, He Shao-Ren   

  1. Beijing Normal University,Beijing 100875
  • Received:1999-07-20 Revised:1999-11-16 Published:2000-03-15
  • Contact: Wu Peng

Abstract:

The three pathways of [2+2] cycloaddition of ketenimine with imine have been studied at HF/6-31G** and MP2/6-31G** levels of theory. The results indicate that the energy barriers of pathway (1) and pathway (2) are low. So the two reactions can proceed easily. While the energy barrier of pathway (3) is high, it is difficult to proceed. We explain the mechanisms of the first two pathways by the Frontier Orbital Theory at HF/6-31G** level.

Key words: Cycloaddition, Ketenimine, Imine, Mechanism, Stepwise reaction, Frontier orbital theory