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Evaluating Solution Behavior

Here we outline our approach to evaluate the solution behavior of various host/guest systems. We started this as there was no available software that could handle the equilibria that we were observing experimentally.  We saw four species in dynamic equilbria and by NMR these were in a both fast and slow exchange.  This necessitated building our own models. To ensure that others would not have to start from scratch with similar problems, we choose to utilize the open source software R for our analysis.  Below you will find the underlying mathematics of the models as well as the R scripts that we have generated. We are working on tutorials for using these scripts.  We also have a library of our own data here. If you would like to discuss this or collaborate, then please let us know.

Recommended reading before starting experiments or analysis:

(1) Ulatowski, F.; Dąbrowa, K.; Bałakier, T.; Jurczak, J. Recognizing the Limited Applicability of Job Plots in Studying Host–Guest Interactions in Supramolecular Chemistry. J. Org. Chem. 2016, 81(5), 1746–1756.

(2) Hibbert, D. B.; Thordarson, P. The Death of the Job Plot, Transparency, Open Science and Online Tools, Uncertainty Estimation Methods and Other Developments in Supramolecular Chemistry Data Analysis. Chem. Commun. 2016, 52(87), 12792–12805.

(3) Thordarson, P. Determining Association Constants from Titration Experiments in Supramolecular Chemistry. Chem. Soc. Rev. 2011, 40(3), 1305–1323.

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