Abstract
Relative proton transfer enthalpies δΔH0 and homolytic bond strengths δΔH0 (A—H) of sp and ap conformers of 5-fluoropentanoic acid, as well as some related aliphatic and 4-X-bicyclo[2.2.2]octane-1-carboxylic halogenoacids, have been calculated by the MNDO method. The results, together with literature data concerning the gas phase acidities, were compared with the prediction of the electrostatic theory. It is shown that the substituent effects on acidities of carboxylic acids are largely due to substituent interactions in the anions and only to a smaller extent to interactions in the neutral acids. A small contribution (about one-eighth to one-fourth as large in magnitude but of opposite sign) is possibly also made by substituent effects on homolytic bond strengths DH0 (A—H).
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