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- W2023842519 abstract "Aqueous attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectra of 24 aliphatic monocarboxylates have asymmetric COO− stretch frequencies (νas) of 1541 cm−1 to 1678 cm−1, while the symmetric stretch frequencies range from 1202 cm−1 to 1417 cm−1. The pKa values of these acids are linearly correlated with νas according to the equation (pKa = 66.70-0.04018νas, σ = 0.266 pKa units, r2 = 0.968). This correlation should be useful in determining the pKa values of acids in complex mixtures and the site pKa values of carboxyl groups in polyacids. Semi-empirical molecular orbital calculations using the AM1 parameter set give νas values which correlate well with experimental νas (σ = 11.3 cm−1), although model νas values are ≈ 500 cm−1 too high; the PM3 parameter set predicts νas values that are only ≈ 300 cm−1 too high, but which do not correlate as well with experiment (σ = 17.6 cm−1)." @default.
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- W2023842519 date "1995-11-01" @default.
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- W2023842519 title "Aqueous infrared carboxylate absorbances: aliphatic monocarboxylates" @default.
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- W2023842519 doi "https://doi.org/10.1016/0584-8539(95)01479-9" @default.
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