Theoretical study of the medium polarity influence on the OH-acids strength

Abstract

Deprotonation energy for a number of OH-acids theoretically estimated by UHF 6–31G ab initio CPCM methods using Gaussian-2009. Reducing of acids deprotonation energy with increasing of the medium polarity is shown by quantum chemical methods. Theoretical justification of EPR spectroscopic data on decrease of rate of the proton exchange reaction between semiquinone radical 3,6-di-tert-butyl-2-oxyphenoxyl and some carboxylic acids in polar media is given.