Abstract
In this work, chemical computations were carried out to study of tautomeric conversion of 5-fluorouracil (A → products) at CBS-QB3, M06-2x, and B3LYP levels of theory. These 11 tautomers connected to each other via 10 transition state molecules and four pathways. In addition, the stationary points (including stable structures and transition states), in which playing a significant role on ground potential energy surfaces of isomerization processes, were found. Multichannel RRKM steady-state approximation calculations have been performed to calculate the rate constants at 1 atm pressure and over a range of temperature from 268.15 to 310.15 K to cover the in vivo and atmospheric conditions. The stability ranking of tautomers obtained and demonstrated that di-keto form of 5-fluorouracil is the most stable tautomer. The energy barriers for tautomeric conversions were calculated. The information reported in this study may help with the identification of drug in vivo and in the laboratory.
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