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

[Image: see text] 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...

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Detalles Bibliográficos
Autores principales: Talotta, Carmen, Concilio, Gerardo, De Rosa, Margherita, Soriente, Annunziata, Gaeta, Carmine, Rescifina, Antonio, Ballester, Pablo, Neri, Placido
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8028309/
https://www.ncbi.nlm.nih.gov/pubmed/33591765
http://dx.doi.org/10.1021/acs.orglett.1c00165
Descripción
Sumario:[Image: see text] 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.