The geometries relative energies and activation energy of the tautomer and transition state were determined .

确定了 互 变异 构 体及过渡态的几何构型、相对能量和活化能。

The AMH anion undergoes an excited state intramolecular proton transfer from the enol tautomer to trans-keto tautomer after UV excitation and the relaxed back-isomerization to the ground state of enol tautomer was investigated by transient UV-vis spectroscopy .

紫外光激发后，AMH经历激发态分子内质子转移由烯醇式 转变为反酮式，瞬态紫外吸收光谱监测到其复原过程。

The free energy of solvation is well correlated with the dipole moments of2 thioxanthine tautomer .

水溶剂化自由能与异构体的气相 偶极矩存在相关性。

Each tautomer with different concentration is in acid-base equilibria in the solution at various pH values .

在不同pH值的溶液中， 它们 具有不同的浓度而处于酸碱平衡。