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．
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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1994年第9期779-784,共6页
Acta Physico-Chimica Sinica
基金
江西省自然科学基金
关键词
MINDO/3
酸酐
硫代酸酐
热分解
Thermolysis, Acetic anhydride and thioacetic anhydride, Intrinsic Reaction Coordinate(IRC), MINDO/3 method
