碳酸及碳酸酯热消除反应的量子化学研究  

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

作　　者：李银铃[1] 洪三国[1] 王甡[1] 

机构地区：[1]江西师范大学化学系,南昌330027

出　　处：《物理化学学报》1995年第5期414-418,共5页Acta Physico-Chimica Sinica

基　　金：江西省自然科学基金

摘　　要：用AM1方法研究了碳酸和碳酸酯的热消除反应．发现迁移基团R和基团R’共同制约这类吸热反应的活化能。AM1 molecular orbital method has been used to studythe thermal elim inations of carbonic acid and its esters.The results obtained show that the activation energies of the dfthermal eliminations are determined by the group R'and the migrating group R.

关 键 词：热消除 过渡态 AM1方法 碳酸 碳酸酯 

分 类 号：O613.71[理学—无机化学] O641.121[理学—化学]