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Density functional study of oxo-hydroxy tautomerism of 5-fluorouracil

✍ Scribed by Tiziana Marino; Nino Russo; Marirosa Toscano

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
142 KB
Volume
62
Category
Article
ISSN
0020-7608

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✦ Synopsis

The four lowest energy oxo-hydroxy tautomers of 5-fluorouracil have been studied by using the linear combination of Gaussian-type orbital᎐nonlocal spin Ž . 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.

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