Uracil and the tautomer 4-hydroxyuracil: An ab initio study with geometry optimization

✍ Scribed by Theresa Julia Zielinski; Masayuki Shibata; Robert Rein

• Book ID: 104580217
• Publisher: John Wiley and Sons
• Year: 1981
• Tongue: English
• Weight: 308 KB
• Volume: 19
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560190115

✦ Synopsis

Abstract

Ab initio STO‐3G geometries and relative energies for uracil (U) and the tautomer 4‐hydroxyuracil (U*) were obtained with the HONDO program utilizing the rapidly convergent method of Murtaugh and Sargent for geometry optimization. Δ__E__ for U⇄U* is 6.61 kcal/mole. The reaction field continuum model for solvent effect indicates a preferential stabilization of U* by 1.0 kcal/mole. The calculated gas phase K~t~ and solution K~t~ for U⇄U* are 1.44×10^−5^ and 1.3×10^−4^, respectively.