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• W2022126093 abstract "We established two good linear relationships between pKa and acidic atom’s electrostatic potential (MEP) in the gas phase by DFT methods at B3LYP/6-31+G(d, p) level of theory. We studied 13 experimentally well-characterized singly substituted benzoic acids to determine the best level of theory. A good linear relationship between MEP and the experimental pKa data has been revealed (standard deviation (STD) = 0.081, R2 = 0.937 for model 1; STD = 0.081, R2 = 0.934 for model 2), better than the computational results in the literatures. Our models also showed that it is reliable to estimate the pKa values of multiply substituted benzoic acids." @default.
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• W2022126093 date "2011-08-01" @default.
• W2022126093 modified "2023-09-24" @default.
• W2022126093 title "Estimating the acidity of singly and multiply substituted benzoic acids via electrostatic potential at the nucleus" @default.
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• W2022126093 doi "https://doi.org/10.1016/j.cplett.2011.07.038" @default.
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