Abstract
The four lowest energy oxo-hydroxy tautomers of 5-fluorouracil have been studied by using the linear combination of Gaussian-type orbital-nonlocal spin density (LCGTO-NLSD) method with Gaussian DZVP basis set and employing different exchange-correlation functionals for taking into account the nonlocal corrections. All computations show that the dioxo form of 5-fluorouracil is the more stable followed by the 2-hydroxy-4-oxo, 2-oxo-4-hydroxy, and 2-hydroxy-4-hydroxy tautomers. The vibrational frequencies and the contribution of the zero-point energies have been computed too. Results are in agreement with previous ab initio and experimental data. The same order of stability is found in water solution. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 489–494, 1997
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