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- W2051775233 abstract "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 ΔS for U ⇄ U* of 1.06 e.u./mol by standard statistical thermodynamic equations. ΔG is then 6.29 kcal/mol in the gas phase for U ⇄ U*. The reaction field continuum model of solvent effect lowers ΔG 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." @default.
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- W2051775233 date "1980-07-01" @default.
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- W2051775233 title "Normal-mode vibrational frequencies and thermodynamic properties of uracil and 4-hydroxyuracil" @default.
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- W2051775233 doi "https://doi.org/10.1002/qua.560180146" @default.
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