✦ LIBER ✦

STO-3G study of uracil, thymine, 5-fluorouracil, 5-methoxyuracil, and their 4-hydroxytautomeric forms

✍ Scribed by Theresa Julia Zielinski

Book ID: 104580704
Publisher: John Wiley and Sons
Year: 1982
Tongue: English
Weight: 372 KB
Volume: 22
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560220313

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✦ Synopsis

Abstract

Ab initio molecular orbital calculations with an STO‐3__G__ basis have been performed to investigate the energetics and electronic properties of some 5‐substituted uracils and their 4‐OH tautomer forms with R including F, CH~3~, and OMe. In all cases, the diketo form is more stable. An excellent linear correlation between the calculated and experimental ionization potentials was found.

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