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Published in

MDPI, Molecules, 6(28), p. 2841, 2023

DOI: 10.3390/molecules28062841

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A Buckycatcher in Solution—A Computational Perspective

Journal article published in 2023 by Filipe Menezes, Grzegorz M. Popowicz ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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.