A study of thermodynamic acidities of carbon acids by AM1 Journal Articles uri icon

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abstract

  • Monocyclic carbon acids 1–8 have been studied by the semiempirical computational method AM1 in an attempt to develop a methodology for estimating pKs. The results indicate that there is a good correlation between [ΔHf(R−) − ΔHf(R-H)] obtained computationally and the pKs measured in DMSO. The pKs of 9a, 9b, 10, 11 (tetronic acid), and the dioxolane dione 12 are predicted on the basis of this correlation.

publication date

  • November 1, 1988