Calculations of dissociation constants of carboxylic acids by empirical and quantum-chemical DFT methods

Calculations of dissociation constants of carboxylic acids by empirical and quantum-chemical DFT methods

Dissociation constants of 15 carboxylic acids in water, methanol, and DMSO were calculated by empirical and quantum-chemical DFT methods. The maximal error of the empirical calculation was 1.4%. A comparative analysis of the results obtained was carried out.

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Russian journal of general chemistry 2009-05, Vol.79 (5), p.944-952
Hauptverfasser: Zevatskii, Yu. E., Samoilov, D. V., Panina, N. S.
Format: Artikel
Sprache:eng
Schlagworte:
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:Dissociation constants of 15 carboxylic acids in water, methanol, and DMSO were calculated by empirical and quantum-chemical DFT methods. The maximal error of the empirical calculation was 1.4%. A comparative analysis of the results obtained was carried out.
ISSN:1070-3632
1608-3350
DOI:10.1134/S1070363209050132