物理化学学报 >> 1994, Vol. 10 >> Issue (09): 779-784.doi: 10.3866/PKU.WHXB19940903

研究论文 上一篇    下一篇

MIVDO/3方法研究RC(X)OC(O)CH3热分解反应

洪三国, 王甡   

  1. 江西师范大学化学系,南昌 330027
  • 收稿日期:1993-05-07 修回日期:1993-07-01 发布日期:1994-09-15
  • 通讯作者: 洪三国

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
  • Contact: Hong San-Guo

摘要:

用MINDO/3方法研究了酸酐(X=0)和硫代酸酐(X=S)的热分解反应,结果表明,含有β-氢原子的乙酸酐和硫代乙酸酐可按三条路径分解,苯基对热分解的影响不大.

关键词: 热分解, 酸酐和硫代酸酐, 内禀反应坐标, MIVDO/3方法

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