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。
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。
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。
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。