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

journal contribution
posted on 2012-08-01, 00:00 authored by Adam Lowe, Fred PfefferFred Pfeffer, P Thordarson
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.

History

Journal

Supramolecular chemistry

Volume

240-241

Issue

8

Pagination

585 - 594

Publisher

Taylor & Francis

Location

Essex, England

ISSN

1061-0278

eISSN

1029-0478

Language

eng

Publication classification

C1 Refereed article in a scholarly journal; C Journal article

Copyright notice

2012, Taylor & Francis