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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
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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
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
Sprache englisch
Veröffentlichungsjahr 2023
HGF-Berichtsjahr 2023
ISSN (print) / ISBN 1420-3049
e-ISSN 1420-3049
Zeitschrift Molecules
Quellenangaben Band: 28, Heft: 6, Seiten: , Artikelnummer: 18 Supplement: ,
Verlag MDPI
Verlagsort Basel
Begutachtungsstatus Peer reviewed
Institut(e) Institute of Structural Biology (STB)
POF Topic(s) 30203 - Molecular Targets and Therapies
Forschungsfeld(er) Enabling and Novel Technologies
PSP-Element(e) G-503000-001
Förderungen Bundesministerium fuer Bildung und Forschung (BMBF)
Bundesministerium fuer Wirtschaft und Klimaschutz (BMWi) via ZIM
DOI 10.3390/molecules28062841
WOS ID 000959781300001
Scopus ID 85152078907
PubMed ID 36985812
Erfassungsdatum 2023-10-06
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