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Cardoso Micu Menezes, F.M. ; Popowicz, G.M.

A buckycatcher in solution-a computational perspective.

Molecules 28:18 (2023)
Verlagsversion DOI PMC
Creative Commons Lizenzvertrag
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.
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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Korrespondenzautor
Schlagwörter Buckycatcher ; Semi-empirical ; Thermodynamics Of Binding ; π Stacking; Density-functional Theory; Der-waals Interactions; Noncovalent Interactions; Basis-sets; Accurate Description; Inclusion Complexes; Dispersion; Thermodynamics; Visualization; Benchmarking
ISSN (print) / ISBN 1420-3049
e-ISSN 1420-3049
Zeitschrift Molecules
Quellenangaben Band: 28, Heft: 6, Seiten: , Artikelnummer: 18 Supplement: ,
Verlag MDPI
Verlagsort Basel
Nichtpatentliteratur Publikationen
Begutachtungsstatus Peer reviewed
Institut(e) Institute of Structural Biology (STB)
Förderungen Bundesministerium fuer Bildung und Forschung (BMBF)
Bundesministerium fuer Wirtschaft und Klimaschutz (BMWi) via ZIM