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Issue 2, 1990
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Accurate calculations of the oxo–hydroxy tautomers of uracil

Abstract

The geometric structures of the three lowest-energy tautomers of uracil have been calculated at the 6-31G** SCF level. Their relative energies have been calculated with the inclusion of correlation and zero-point energy effects. The dioxo-form is predicted to be the most stable, with the 2-hydroxy-4-oxo and 2-oxo-4-hydroxy forms being higher in energy by 46 and 52 kJ mol–1, respectively.

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Article type: Paper
DOI: 10.1039/P29900000329
Citation: J. Chem. Soc., Perkin Trans. 2, 1990,0, 329-330
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    Accurate calculations of the oxo–hydroxy tautomers of uracil

    I. R. Gould and I. H. Hillier, J. Chem. Soc., Perkin Trans. 2, 1990, 0, 329
    DOI: 10.1039/P29900000329

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