A Buckycatcher in Solution-A Computational Perspective.
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ABSTRACT:
SUBMITTER: Menezes F
PROVIDER: S-EPMC10056437 | biostudies-literature | 2023 Mar
REPOSITORIES: biostudies-literature
Publications
A Buckycatcher in Solution-A Computational Perspective.
Menezes Filipe F Popowicz Grzegorz M GM
Molecules (Basel, Switzerland) 20230321 6
In this work, we study the buckycatcher (C<sub>60</sub>H<sub>28</sub>) 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 de ...[more]
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