【摘要】 采用密度泛函理论,在B3LYP/6-3 l1G**基组水平上,计算并考察了3-氨基-2-吡啶酮分子酮式和烯醇式结构进行结构互变的质子迁移过程中的2种可能途径:(a)分子内质子迁移,(b)水助质子迁移.计算结果表明,途经b所需要的活化能较小,氢键在降低反应活化能方面起着重要作用.更多还原

【Abstract】 The processes of proton transfer between the ketone tautomer and the enol tautomer of 3-amino-2-pyridone were investigated by using density functional theory at B3LYP/6-311G^** leve1.The two possible reaction pathways,（a） intramolecular proton transfer and（b） water-assisted intermolecular transfer,were investigated.The calculated results showed that processes（b） has lower activation energies than that of process（a）.It is likely that the hydrogen bonds formed in the complexes play an important role in proton transfer process in the later reaction pathway.更多还原