过氧二甲酰重排反应的理论研究

Theoretical Study on the Rearrangement of Diformylperoxide

用ＵＨＦ／ＡＭ１方法研究过氧二甲酰热重排反应的机理，结果表明，自由基对路径是热重排所循的最佳路径，其速控步骤的活化能为９０．１４５ｋＪ·ｍｏｌ－１．

UHF/AM1 molecular orbital method has been used to study the thermal rearrangement of diformylperoxide.The results obtained show that the radical pair pathway is easiest occurring route,the activation energy of the rate determinating step of the route(1) is 90.145 kJ·mol -1 .