Stoichiometry validation of supramolecular complexes with a hydrocarbon cage host by van ’t Hoff analyses

Toshiya M. Fukunaga, Yuzuka Onaka, Takahide Kato, Koki Ikemoto () and Hiroyuki Isobe ()
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Toshiya M. Fukunaga: The University of Tokyo
Yuzuka Onaka: The University of Tokyo
Takahide Kato: The University of Tokyo
Koki Ikemoto: The University of Tokyo
Hiroyuki Isobe: The University of Tokyo

Nature Communications, 2023, vol. 14, issue 1, 1-8

Abstract: Abstract Defining chemical processes with equations is the first important step in characterizing equilibria for the assembly of supramolecular complexes, and the stoichiometry of the assembled components must be defined to generate the equation. Recently, this subject has attracted renewed interest, and statistical and/or information-theoretic measures were introduced to examine the validities of the equilibrium models used during curve fitting analyses of titration. The present study shows that these measures may not always be appropriate for credibility examinations and that further reformation of the protocols used to determine the overall stoichiometry is necessary. Hydrocarbon cage hosts and their chloroform complexes formed via weak CH-π hydrogen bonds were studied, which allowed us to introduce van ’t Hoff analyses for effective validation of the stoichiometries of supramolecular complexes. This study shows that the stoichiometries of supramolecular complexes should be carefully examined by adopting multiple measures with different origins.

Date: 2023
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DOI: 10.1038/s41467-023-43979-5

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