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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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Theresa Julia Zielinski (1982) studied this question.
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