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Normal-mode vibrational frequencies and thermodynamic properties of uracil and 4-hydroxyuracil (1980)

Shibata, Masayuki ; Zielinski, Theresa Julia ; Rein, Robert

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 18 (1980), S. 323-329

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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: 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 ΔST0 for U ⇄ U* of 1.06 e.u./mol by standard statistical thermodynamic equations. ΔGT0 is then 6.29 kcal/mol in the gas phase for U ⇄ U*. The reaction field continuum model of solvent effect lowers ΔGT0 to 5.3 kcal/mol in aqueous solution. The tautomeric equilibrium constant in solution is then 1.3 × 10-4, in good agreement with experimental values.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560180146

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