A contribution to gas phase ionization of para-hydroxybenzoic acid: An LCAO-MO-SCF treatment
- 1 January 1988
- journal article
- Published by Institute of Organic Chemistry & Biochemistry in Collection of Czechoslovak Chemical Communications
- Vol. 53 (4) , 665-670
- https://doi.org/10.1135/cccc19880665
Abstract
By means of the ab initio MO calculations using the STO-3G basis set augmented with diffuse p functions accompanied by semi-empirical MNDO calculations, it is demonstrated that the carboxylic group ionization in the isodesmy (A), X = p-OH, is energetically preferred to the phenolic group ionization in the process (B). The reasons of the earlier incorrect interpretations regarding the gas phase acidity of p-hydroxybenzoic acid (a,s-II) are discussed.Keywords
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