Determining binding constants from 1H NMR titration data using global and local methods : a case study using [n]polynorbornane-based anion hosts

Lowe, Adam J., Pfeffer, Frederick M. and Thordarson, Pall 2012, Determining binding constants from 1H NMR titration data using global and local methods : a case study using [n]polynorbornane-based anion hosts, Supramolecular chemistry, vol. 240-241, no. 8, pp. 585-594.

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Title Determining binding constants from 1H NMR titration data using global and local methods : a case study using [n]polynorbornane-based anion hosts
Formatted title  Determining binding constants from 1H NMR titration data using global and local methods : a case study using [n]polynorbornane-based anion hosts
Author(s) Lowe, Adam J.
Pfeffer, Frederick M.
Thordarson, Pall
Journal name Supramolecular chemistry
Volume number 240-241
Issue number 8
Start page 585
End page 594
Total pages 10
Publisher Taylor & Francis
Place of publication Essex, England
Publication date 2012-08-01
ISSN 1061-0278
1029-0478
Keyword(s) binding constants
anion recognition
polynorbornan
thiourea
terephthalate
data analysis in chemistry
Summary From data generated using 1H NMR titrations, different methodologies to calculate binding constants are compared. The ‘local’ analysis method that uses only a single isotherm (only one H-bond donor) is compared against the ‘global’ method (that includes many or all H-bond donors). The results indicate that for simple systems both methods are suitable, however, the global approach consistently provides a K a value with uncertainties up to 30% smaller. For more complex binding, the global analysis method gives much more robust results than the local methods. This study also highlights the need to explore several different modes when data do not fit well to a simple 1:1 complexation model and illustrates the need for better methods to estimate uncertainties in supramolecular binding experiments.
Language eng
Field of Research 030602 Chemical Thermodynamics and Energetics
030302 Nanochemistry and Supramolecular Chemistry
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1 Refereed article in a scholarly journal
Copyright notice ©2012, Taylor & Francis
Persistent URL http://hdl.handle.net/10536/DRO/DU:30046890

Document type: Journal Article
Collection: School of Life and Environmental Sciences
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