Computational Determination of Aqueous pKa Values of Protonated Benzimidazoles (Part 1)

Benzimidazoles are the organic compounds investigated in this work. The experimental determination of the pKa values of protonated benzimidazoles in water is a challenge because of their low solubility. In addition, some derivatives are involved in tautomeric equilibria which increase the complexity...

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Veröffentlicht in:	The journal of physical chemistry. B 2006-05, Vol.110 (18), p.9270-9279
Hauptverfasser:	BROWN, Trevor N., MORA-DIEZ, Nelaine
Format:	Artikel
Sprache:	eng
Schlagworte:	Benzimidazoles - chemistry Hydrogen Bonding Kinetics Models, Chemical Molecular Structure Protons Solubility Solvents - chemistry Stereoisomerism Structure-Activity Relationship Thermodynamics Titrimetry Water - chemistry
Online-Zugang:	Volltext
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