极小能量途径研究胞嘧啶异构体间异构化反应

Mini-energy Path Study of the Tautomeric Reactions of the Tautomers of Cytosine

本文用极小能量途径法研究了胞嘧啶异构体间两个异构化反应.结果表明,对于反应过程中分子内变化大的坐标数不多的异构化反应来说,过渡态,反应途径和活化能均与IRC法的结果可比.

The tautomeric reaction paths of the tautomers of cytosine have been studied by the mini-energy path in the work. The results show that the transition state,the ativation energy and the reaction pathway could been compared with the IRC reaction path for this kind of the tautomeric reactions.