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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...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American
Chemical Society
2021
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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 |
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author | Talotta, Carmen Concilio, Gerardo De Rosa, Margherita Soriente, Annunziata Gaeta, Carmine Rescifina, Antonio Ballester, Pablo Neri, Placido |
author_facet | Talotta, Carmen Concilio, Gerardo De Rosa, Margherita Soriente, Annunziata Gaeta, Carmine Rescifina, Antonio Ballester, Pablo Neri, Placido |
author_sort | Talotta, Carmen |
collection | PubMed |
description | [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. |
format | Online Article Text |
id | pubmed-8028309 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | American
Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-80283092021-04-08 Expanding Coefficient: A Parameter To Assess the Stability of Induced-Fit Complexes Talotta, Carmen Concilio, Gerardo De Rosa, Margherita Soriente, Annunziata Gaeta, Carmine Rescifina, Antonio Ballester, Pablo Neri, Placido Org Lett [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. American Chemical Society 2021-02-16 2021-03-05 /pmc/articles/PMC8028309/ /pubmed/33591765 http://dx.doi.org/10.1021/acs.orglett.1c00165 Text en © 2021 The Authors. Published by American Chemical Society Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Talotta, Carmen Concilio, Gerardo De Rosa, Margherita Soriente, Annunziata Gaeta, Carmine Rescifina, Antonio Ballester, Pablo Neri, Placido Expanding Coefficient: A Parameter To Assess the Stability of Induced-Fit Complexes |
title | Expanding Coefficient: A Parameter To Assess the Stability
of Induced-Fit Complexes |
title_full | Expanding Coefficient: A Parameter To Assess the Stability
of Induced-Fit Complexes |
title_fullStr | Expanding Coefficient: A Parameter To Assess the Stability
of Induced-Fit Complexes |
title_full_unstemmed | Expanding Coefficient: A Parameter To Assess the Stability
of Induced-Fit Complexes |
title_short | Expanding Coefficient: A Parameter To Assess the Stability
of Induced-Fit Complexes |
title_sort | expanding coefficient: a parameter to assess the stability
of induced-fit complexes |
url | 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 |
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