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

ABSTRACT: 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 K_app 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.

SUBMITTER: Talotta C

PROVIDER: S-EPMC8028309 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature

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

Talotta Carmen C Concilio Gerardo G De Rosa Margherita M Soriente Annunziata A Gaeta Carmine C Rescifina Antonio A Ballester Pablo P Neri Placido P

Organic letters 20210216 5

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 <i>K</i><sub>app</sub> 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 ...[more]

PMID: 33591765

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