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Analytical Methods Vol - 3 Issue - 5

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Analytical Methods Vol - 3 Issue - 3

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Analytical Methods Vol -2

Analytical Methods Vol -1

Determination of the relative pK_a's of mixtures of organic acids using NMR titration experiments based on aliased ¹H–¹³C HSQC spectra

Content Provider	Royal Society of Chemistry (RSC)
Author	Shivapurkar, Rupali Jeannerat, Damien
Copyright Year	2011
Abstract	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 principle better probes than protons because their chemical shifts are typically more sensitive to the changes in the electronic densities of the functional groups they are bound to. They are also less prone to overlap, do not suffer from second-order effects and are less sensitive to changes in solvent conditions. Recording HSQC spectra satisfactorily reduces the lack of sensitivity of carbon-detected experiments and the signal dispersion in two dimensions allows to automatically and finely track the drifts of a large number of signals simultaneously. The application of spectral aliasing to the carbon dimensions allows to quickly reach the high resolution required to precisely measure variations in carbon chemical shifts. The paper extends the methodology to the treatment of the data stemming from the simultaneous analysis of mixtures of compounds. It also introduces methods to improve the normalization process and deal with missing points. The application is not limited to the determination of pKa and can be readily extended to the determination of other chemical constants in experiments where the components of the mixture dynamically compete for substrates other than protons.
Starting Page	1316
Ending Page	1322
Page Count	7
File Format	HTM / HTML PDF
ISSN	17599660
Volume Number	3
Issue Number	6
Journal	Analytical Methods
DOI	10.1039/c0ay00771d
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Statistical dispersion Aliasing Acid dissociation constant Heteronuclear single quantum coherence spectroscopy Nuclear magnetic resonance Solvent Carbon
Content Type	Text
Resource Type	Article
Subject	Analytical Chemistry Engineering Chemical Engineering

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