Guidelines for NMR measurements for determination of high and low pKa values (IUPAC Technical Report)
@article{Popov2006GuidelinesFN, title={Guidelines for NMR measurements for determination of high and low pKa values (IUPAC Technical Report)}, author={Konstantin Popov and Hannu R{\"o}nkk{\"o}m{\"a}ki and Lauri H. J. Lajunen}, journal={Pure and Applied Chemistry}, year={2006}, volume={78}, pages={663 - 675} }
Abstract Factors affecting the NMR titration procedures for the determination of pKa values in strongly basic and strongly acidic aqueous solutions (2 > pH > 0 and 14 > pH > 12) are analyzed. Guidelines for experimental procedure and publication protocols are formulated. These include: calculation of the equilibrium H+ concentration in a sample; avoidance of measurement with glass electrode in highly acidic (basic) solutions; exclusion of D2O as a solvent; use of an individual sample isolated…
66 Citations
Erratum to: Determination of the ionization constants of natural cyclodextrins by high-resolution 1H-NMR and photon correlation spectroscopy
- Chemistry
- 2011
The purpose of this investigation has been to establish reference pKa values in D2O for the three natural CDs by high-resolution 1H-NMR, according to the recent guidelines provided by the IUPAC for…
A self-correcting method for the measurement of free calcium and magnesium concentrations by 1H NMR.
- ChemistryAnalytical chemistry
- 2019
By providing the free Ca2+ or Mg2+ concentrations, the proposed methodology significantly enhances the information obtainable via NMR investigations of ion-responsive systems.
Effect of temperature and solvent composition on acid dissociation equilibria, I: Sequenced (s)(s)pKa determination of compounds commonly used as buffers in high performance liquid chromatography coupled to mass spectroscopy detection.
- ChemistryAnalytica chimica acta
- 2012
Development of Methods for the Determination of pKa Values
- ChemistryAnalytical chemistry insights
- 2013
Fourteen methods of determining the acid dissociation constant are placed in context and are critically evaluated to make a fair comparison and to determine their applications in modern chemistry.
A REVIEW ON VARIOUS ANALYTICAL METHODS USED IN DETERMINATION OF DISSOCIATION CONSTANT
- Chemistry
- 2014
Determination of dissociation constant for a drug capable of ionization within a pH range of 1 to 10 is important since solubility and consequently absorption, can be altered by orders of magnitude…
Determination of the relative pKa's of mixtures of organic acids using NMR titration experiments based on aliased 1H–13C HSQC spectra
- Chemistry
- 2011
NMR titrations can be used to simultaneously determine the pKa's of mixtures of organic acids and bases provided chemical shifts are sensitive to their change of protonation states. Carbons are in…
Electrodeless, accurate pH determination in highly basic media using a new set of (1)H NMR pH indicators.
- ChemistryJournal of pharmaceutical and biomedical analysis
- 2011
Arginine: Its pKa value revisited
- Biology, ChemistryProtein science : a publication of the Protein Society
- 2015
It is determined that the equilibrium acid dissociation constant (pKa value) of the arginine guanidinium group is 13.8 ± 0.1, substantially higher than that of ∼12 often used in structure‐based electrostatics calculations and cited in biochemistry textbooks.
Titration_DB: Storage and analysis of NMR‐monitored protein pH titration curves
- Biology, ChemistryProteins
- 2010
A database of primary NMR pH‐titration data is constructed and statistics of the database contents are reported and data is analyzed with a global perspective to provide guidelines on best practice for fitting NMR titration curves.
POLYPROTIC ACIDS IN SOLUTION: IS THE INVERSION OF THE CONSTANTS OF STEPWISE DISSOCIATION POSSIBLE?
- ChemistryUkrainian Chemistry Journal
- 2019
The paper is devoted to the problem of the ratio of the constants of stepwise dissociation of polyprotic acids in solution. Special attention is paid to the problem of close dissociation constants…
References
SHOWING 1-6 OF 6 REFERENCES
Determination of pH;: Theory and practice
- Education
- 1964
That's it, a book to wait for in this month. Even you have wanted for long time for releasing this book determination of ph theory and practice; you may not be able to get in some stress. Should you…
TheoChem . 417 , 237 ( 1997 ) ; ( c ) G . Thirot
- Bull . Soc . Chim . Fr .
- 2001
J . Lajunen
- Anal . Biochem .
- 1995
IUPAC, Pure and Applied Chemistry 78, 663–675 NMR measurements for determination of pK values
- Pure. Appl. Chem
- 1989
Rossotti
- Acta Chem . Scand .
- 1956