Acta Phys. -Chim. Sin. ›› 1994, Vol. 10 ›› Issue (09): 779-784.doi: 10.3866/PKU.WHXB19940903

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Study of the Thermolysis of RC(X)OC(O)CH3 Using MIVDO/3

Hong San-Guo, Wang Shen   

  1. Department of Chemistry,Jiangxi Normal University,Nanchang 330027
  • Received:1993-05-07 Revised:1993-07-01 Published:1994-09-15
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Abstract:

MINDO/3 MO method has been used to study the thermolysis of RC(X)OC(O)CH3 (X=O or S). The results obtained show that acetic anhydride and thioacetic anhydride decompose into products through three routes, and the activation energies of the routes with the lowest energy barrier are 213.966(X=O) and 178.590(X=S)kJ.mol-1, respectively; the effect of phenyl group on the thermolysis is not important.

Key words: Thermolysis, Acetic anhydride and thioacetic anhydride, Intrinsic Reaction Coordinate(IRC), MIVDO/3 method