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Expanding Coefficient: A Parameter To Assess the Stability of Induced-Fit Complexes

Here we propose a new parameter, the Expanding Coefficient (EC), that can be correlated with the thermodynamic stability of supramolecular complexes governed by weak secondary interactions and obeying the induced-fit model. The EC values show a good linear relationship with the log Kapp of the respective pseudorotaxane complexes investigated. According to Cram’s Principle of Preorganization, the EC can be considered an approximate mechanical measure of the host’s reorganization energy cost upon adopting the final bound geometry.

Talotta, C.; Concilio, G.; De Rosa, M.; Soriente, A.; Gaeta, C.; Rescifina, A.; Ballester, P.; Neri, P.

Org. Lett. 2021, 23 (5), 1804–1808
DOI: 10.1021/acs.orglett.1c00165

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