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Citation: Wu Peng, He Shao-Ren. Theoretical Study on the Mechanism of [2+2] Cycloaddition of Ketenimine with Imine[J]. Acta Physico-Chimica Sinica, ;2000, 16(03): 243-247. doi: 10.3866/PKU.WHXB20000310 shu

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 Date: 20 July 1999
Available Online: 15 March 2000

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.
- Cycloaddition,
- Ketenimine,
- Imine,
- Mechanism,
- Stepwise reaction,
- Frontier orbital theory
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