Benzenethiols: pK a Values Measured in Solutions Against Quantum Chemically Computed Gaseous-Phase Proton Affinities

By the PM3 method, standard entropies, heats, and free energies of formation have been computed for 27 benzenethiols and anions formed at their heterolytic dissociation. The enthalpies and free energies of proton affinity (PA) for the benzenethiolate anions have been calculated. It has been found th...

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Bibliographic Details
Published in:Phosphorus, sulfur, and silicon and the related elements sulfur, and silicon and the related elements, 2003-05, Vol.178 (5), p.1007-1019
Main Authors: Pankratov, Alexei N., Shalabay, Alexei V.
Format: Article
Language:English
Subjects:
Benzenethiols
Pk a
Proton Affinity
Quantitative Structure-property Relationships
Quantum Chemical Evaluation
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Summary:By the PM3 method, standard entropies, heats, and free energies of formation have been computed for 27 benzenethiols and anions formed at their heterolytic dissociation. The enthalpies and free energies of proton affinity (PA) for the benzenethiolate anions have been calculated. It has been found that the benzenethiols' pK a quantities measured by different authors in water-acetone, water-ethanol, and methanol media correlate linearly with the PA values. The dependences established allow one to a priori predict the protolytic properties of the benzenethiol series compounds.
ISSN:1042-6507
1563-5325
DOI:10.1080/10426500307847