A Buckycatcher in Solution—A Computational Perspective
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Published:2023-03-21
Issue:6
Volume:28
Page:2841
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ISSN:1420-3049
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Container-title:Molecules
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language:en
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Short-container-title:Molecules
Author:
Menezes Filipe1,
Popowicz Grzegorz M.1ORCID
Affiliation:
1. Institute of Structural Biology, Helmholtz Zentrum Muenchen, Ingolstädter Landstr. 1, 85764 Neuherberg, Germany
Abstract
In this work, we study the buckycatcher (C60H28) in solution using quantum chemical models. We investigate the conformational equilibria in several media and the effects that molecules of solvent might have in interconversion barriers between the different conformers. These are studied in a hypothetical gas phase, in the dielectric of a solvent, as well as with hybrid solvation. In the latter case, due to a disruption of π-stacking interactions, the transition states are destabilized. We also evaluate the complexation of the buckycatcher with solvent-like molecules. In most cases studied, there should be no adducts formed because the enthalpy driving force cannot overcome entropic penalties.
Funder
Bundesministerium fuer Wirtschaft und Klimaschutz (BMWi) via ZIM
Bundesministerium fuer Bildung und Forschung (BMBF), project SUPREME
Subject
Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science
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