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  • 1
    Electronic Resource
    Electronic Resource
    STO-3G study of uracil, thymine, 5-fluorouracil, 5-methoxyuracil, and their 4-hydroxytautomeric forms (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 639-647 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio molecular orbital calculations with an STO-3G 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, CH3, and OMe. In all cases, the diketo form is more stable. An excellent linear correlation between the calculated and experimental ionization potentials was found.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220313
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