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

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.