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

Author： Lowe Adam J. Pfeffer Frederick M. Thordarson Pall

Publisher： Taylor & Francis Ltd

ISSN： 1061-0278

Source： Supramolecular Chemistry, Vol.24, Iss.8, 2012-08, pp. : 585-594

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Abstract

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.