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• W2080452773 abstract "We have introduced a new computational method to provide an acid dissociation constant (pKa) value of an imino-proton in 5-substituted uracil. A linear fitting is applied to the experimentally observed pKa to compute the Gibbs energy difference of a deprotonation reaction by a conductor-like polarizable continuum model (CPCM)-B3LYP/aug-cc-pVDZ level of theory. Despite its simplicity in our method for evaluating pKa, the error falls within 0.5 pKa units except for X = O− (X: ligand of C5). The predicted pKa values for other 5-substituted uracils are also found to agree well with experimental data." @default.
• W2080452773 created "2016-06-24" @default.
• W2080452773 creator A5001697845 @default.
• W2080452773 creator A5048994262 @default.
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• W2080452773 date "2011-01-01" @default.
• W2080452773 modified "2023-09-30" @default.
• W2080452773 title "A Simple scheme for estimating the pKa values of 5-substituted uracils" @default.
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• W2080452773 doi "https://doi.org/10.1016/j.cplett.2010.12.043" @default.
• W2080452773 hasPublicationYear "2011" @default.
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