Ab‐initio sto‐3G energy of tautomerism for uracil

Theresa Julia Zielinski, Masayuki Shibata, Robert Rein

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9 Scopus citations


Ab‐initio sto‐3G energies for uracil (U) and the tautomer 4‐hydroxyuracil (U*) are reported. The four highest occupied molecular orbital energies for uracil correlate with experimental photoelectron ionization potentials with a least‐squares linear correlation coefficient of 0.999. The energy ΔEt for U ⇋ U* using the best available geometries is 25.5 kcal/mole. The reaction field continuum model for the solvent effect indicates that ΔEt may be lowered by approximately 3 kcal/mole. Therefore the diketo form of uracil is theoretically determined to be the most stable form in solution as well as in the gas phase, in complete agreement with experiment.

Original languageEnglish (US)
Pages (from-to)475-480
Number of pages6
JournalInternational Journal of Quantum Chemistry
Issue number6 S
StatePublished - 1979
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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