Original scientific paper

Predicting the Acidities of Substituted Phenols Using Electrostatic Potential at Nuclei

Maria Dimitrova ; Department of Chemistry, University of Sofia, Sofia 1164, Bulgaria
Boris Galabov ; Department of Chemistry, University of Sofia, Sofia 1164, Bulgaria

Abstract

The experimental gas-phase acidities of a series of substituted phenols at the meta- and parapositions are interpreted in terms of electronic parameters characterizing the hydroxyl functionality. It is found that the acidities are linearly related to the theoretically derived electrostatic potentials at the atoms of the OH group. The NBO atomic charges at the same atoms correlate reasonably well with acidities.

Keywords

substituted phenols; acidities; electrostatic potential; NBO charges

Hrčak ID:

37975

URI

https://hrcak.srce.hr/37975

Publication date:

30.6.2009.

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