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Citation: Hong San-Guo, Wang Shen. Study of the Thermolysis of RC(X)OC(O)CH₃ Using MIVDO/3[J]. Acta Physico-Chimica Sinica, ;1994, 10(09): 779-784. doi: 10.3866/PKU.WHXB19940903 shu

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 Date: 7 May 1993
Available Online: 15 September 1994

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.
- Thermolysis,
- Acetic anhydride and thioacetic anhydride,
- Intrinsic Reaction Coordinate(IRC),
- MIVDO/3 method
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Study of the Thermolysis of RC(X)OC(O)CH3 Using MIVDO/3

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