A Buckycatcher in Solution-A Computational Perspective

Overview

Journal Molecules

Publisher MDPI

Specialty Biology

Date 2023 Mar 29

PMID 36985812

Authors

Filipe Menezes

Grzegorz M Popowicz

Affiliations

Soon will be listed here.

Abstract

In this work, we study the buckycatcher (CH) 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.

Citing Articles

How to Catch the Ball: Fullerene Binding to the Corannulene Pincer.

Menezes F, Popowicz G Molecules. 2022; 27(12).

PMID: 35744963 PMC: 9228874. DOI: 10.3390/molecules27123838.

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