Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (05): 414-418.doi: 10.3866/PKU.WHXB19950506

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Quantum Chemical Study on the Thermal Eliminations of Carbonic Acid and its Esters

Li Yin-Ling, Hong San-Guo, Wang Shen   

  1. Department of Chemistry,Jiangxi Normal University,Nanchang 330027
  • Received:1994-06-24 Revised:1994-08-25 Published:1995-05-15
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Abstract:

AM1 molecular orbital method has been used to study the thermal eliminations of carbonic acid and its esters. The results obtained show that the activation energies of the thermal eliminations are determined by the group R’ and the migrating group R.

Key words: Thermal elimination, Transition state, AM1 method