Recently, I needed to calculate some supramolecular binding constants. Since this is not my area of expertise, I needed to read a lot, and I constructed some excel templates that are handy to me. Since I invested some time making them, I post them here in case they could also be helpful to someone else. I also want to thank Prof. Pall (Palli) Thordarson and Prof. Pau Ballester for their support and for being so kind to clarify all my doubts.
I constructed them based on these publications and the excel templates described in Hirose's work:
- Keiji Hirose "A Practical Guide for the Determination of Binding Constants" Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2001, 39, 193-209.
- Keiji Hirose "Determination of Binding Constants" in "Analytical Methods in Supramolecular Chemistry" C. Schalley (Ed.), 2006, Wiley.
- D. Brynn Hibbert, Pall Thordarson "The death of the Job plot, transparency, open science and online tools, uncertainty estimation methods and other developments in supramolecular chemistry data analysis"Chemical Communications, 2016, 52, 12792-12805.
- Pall Thordarson "Determining association constants from titration experiments in supramolecular chemistry" Chem. Soc. Rev., 2011, 40, 1305-1323.
- R. Wang, Z. Yu "Validity and Reliability of Benesi-Hildebrand Method" Acta Physico-Chimica Sinica, 2007, 23(9), 1353-1359.
- N.J. Rose, R.S. Drago "Molecular Addition Compounds of Iodine. An Absolute Method for the Spectroscopic Determination of Equilibrium Constants" Journal of the American Chemical Society, 1959, 81, 6138-6141.
- J. S. Renny, L.L. Tomasevich, E.H. Tallmadge, D.B. Collum "Method of Continuous Variations: Applications of Job Plots to the Study of Molecular Associations in Organometallic Chemistry" Angewandte Chemie International Edition, 2013, 46, 11998-12013.
- E. Bruneau, D. Lavabre, G. Levy, J.C. Micheau "Quantitative analysis of continuous-variation plots with a comparison of several methods: Spectrometric study of organic and inorganic 1:1 stoichiometry complexes" Journal of Chemical Education, 1992, 69, 833-837.
I strongly encourage you to use bindfit at www.supramolecular.org (click here) to adjust your data.
And here are the promised links to the excel files:
- Binding constant HG complex / to be used in combination with bindfit (I recommend this one)
- Benesi Hildebrand HG complex
- Rose Drago HG complex
- Job's plot
All the templates contain small instructions on how to use them (basically, modify only the gray cells). They also contain some derivatization of the formulas as the last sheet, when necessary. If you encounter any mistakes or want to make suggestions/comments, don't hesitate to contact me. Feel free to use them and send me your feedback... I will be happy to know if someone finds them useful... or terrible 🙂
- PhD Ane I. Aranburu (31_3_2023) abril 16, 2023
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