A Buckycatcher in Solution—A Computational Perspective

Autor:	Filipe Menezes, Grzegorz M. Popowicz
Jazyk:	angličtina
Rok vydání:	2023
Předmět:	semi-empirical buckycatcher π stacking thermodynamics of binding Organic chemistry QD241-441
Zdroj:	Molecules, Vol 28, Iss 6, p 2841 (2023)
Druh dokumentu:	article
ISSN:	28062841 1420-3049 71466800
DOI:	10.3390/molecules28062841
Popis:	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.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/62f8e1e927bf46a1b71466800155b84d Zobrazit plný text záznamu View record in DOAJ Plný text ve formátu PDF Plný text ve formátu HTML
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