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Uracil–4-Hydroxyuracil tautomerism revisited

✍ Scribed by Theresa Julia Zielinski

Book ID
102306430
Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
401 KB
Volume
4
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The tautomerism of the uracil‐4‐hydroxyuracil system is examined with the 3–21G basis set and full geometry optimization using gradient techniques. Single‐point calculations at the 6‐31G level were also done and the results compared with the 2‐pyridone–2‐hydroxypyridine system. The best Δ__E__(taut) obtained in this work is 74.1 kJ/mol.

📜 SIMILAR VOLUMES

Normal-mode vibrational frequencies and
Normal-mode vibrational frequencies and thermodynamic properties of uracil and 4-hydroxyuracil
✍ Masayuki Shibata; Theresa Julia Zielinski; Robert Rein 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 326 KB

## Abstract Normal‐mode vibrational frequencies were obtained for uracil and 4‐hydroxyuracil with the MINDO/3 SCF method. MINDO/3 vibrational frequencies and the moments of inertia for STO‐3G optimized geometries yielded a Δ__S__ for U ⇄ U\* of 1.06 e.u./mol by standard statistical thermodynamic eq

Uracil and the tautomer 4-hydroxyuracil:
Uracil and the tautomer 4-hydroxyuracil: An ab initio study with geometry optimization
✍ Theresa Julia Zielinski; Masayuki Shibata; Robert Rein 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 308 KB

## 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 fi