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A buckycatcher in solution-a computational perspective.
Molecules 28:18 (2023)
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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Publication type
Article: Journal article
Document type
Scientific Article
Keywords
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
Journal
Molecules
Quellenangaben
Volume: 28,
Issue: 6,
Article Number: 18
Publisher
MDPI
Publishing Place
Basel
Non-patent literature
Publications
Reviewing status
Peer reviewed
Institute(s)
Institute of Structural Biology (STB)
Grants
Bundesministerium fuer Bildung und Forschung (BMBF)
Bundesministerium fuer Wirtschaft und Klimaschutz (BMWi) via ZIM
Bundesministerium fuer Wirtschaft und Klimaschutz (BMWi) via ZIM