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STO ‐3 G study of uracil, thymine, 5‐fluorouracil, 5‐methoxyuracil, and their 4‐hydroxytautomeric forms
Author(s) -
Zielinski Theresa Julia
Publication year - 1982
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560220313
Subject(s) - thymine , uracil , tautomer , ab initio , chemistry , computational chemistry , ionization energy , ionization , molecular orbital , stereochemistry , molecule , organic chemistry , ion , dna , biochemistry
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.