Proton transfer theoretical study catalyzed by 5‐chlorouracil

Abstract

In this study, the density functional M06‐2X/6‐311++G(3df,3pd) method was employed to investigate the mutual isomerization reaction mechanism of 5‐chlorouracil from diketone to diol under the catalysis of water, methanol, formic acid, and an electric field. Parameters such as reaction enthalpy, activation energy, activation Gibbs free energy, and proton transfer reaction rate were obtained. The computational results show that under the same conditions, formic acid demonstrates the best catalytic effect, while the influence of electric field catalysis on the reaction barrier is minimal.