Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (02): 186-189.doi: 10.3866/PKU.WHXB19990218

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Theoretical Study on the Thermolyses of ο-acetylcyclopentanone and ο-acetylcyclohexanone

Hong San-Guo, Peng Yi-Yuan, Zhu Shi-Lai, Wang Shen   

  1. Department of Chemistry,Jiangxi Normal University,Nanchang 330027
  • Received:1998-03-11 Revised:1998-05-28 Published:1999-02-15
  • Contact: Hong San-Guo

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Abstract:

 PM3 SCF calculations have been carried out to study the thermolyses of o-acetylcycolpentanone and o-acetylcyclohexanone. The results obtained show that these two com-pounds are thermally decomposed into products through an unimolecular elimination involving six-center cyclic transition state, and these two thermolyses are caused by the migration of positive charged β-H.

Key words: ο-acetylcyclopentanone, ο-acetylcyclohexanone, Thermolysis, Traisition state, PM3 method