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采用B3LYP/6-311G方法,对氨力农分子的烯醇式构型作构象分析。再采用相同方法计算并考察烯醇式与酮式结构互变时质子迁移的2种可能途径:(a)分子内质子迁移,(b)水助质子迁移。结果表明,b所需的活化能较小,氢键在降低反应活化能方面起着重要作用。
Using the B3LYP / 6-311G method, the enol configuration of amrinone was conformed. And then using the same method to calculate and examine two possible ways of proton migration when the enol and keto structure are interdependent: (a) intramolecular proton migration, (b) water-assisted proton migration. The results show that b requires less activation energy and hydrogen bonding plays an important role in reducing the activation energy.