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

When catchers meet - a computational study on the dimerization of the Buckycatcher.

Phys. Chem. Chem. Phys. 25, 24031-24041 (2023)
Postprint DOI PMC
Open Access Green
We study the dimerization of the buckycatcher in gas phase and in toluene. We created an extensive library of 36 different complexes, which were characterized at semi-empirical and DFT levels. Semi-empirical geometries and dimerization energies compare well against reference data or Density Functional Theory calculations we performed. Born-Oppenheimer molecular dynamics was used to understand what happens when two molecules of the buckycatcher meet, allowing us to infer on the lack of kinetic barriers when dimers form. Thermodynamically, it is possible that room temperature solutions contain dimerized buckycatcher. Using a very simple exchange model, it is shown, however, that dimerization cannot compete thermodynamically against complexation with fullerenes, which accounts for experimental observations.
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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Sprache englisch
Veröffentlichungsjahr 2023
HGF-Berichtsjahr 2023
ISSN (print) / ISBN 0956-5000
e-ISSN 1364-5455
Zeitschrift Physical Chemistry, Chemical Physics
Quellenangaben Band: 25, Heft: 35, Seiten: 24031-24041 Artikelnummer: , Supplement: ,
Verlag Royal Society of Chemistry (RSC)
Verlagsort Thomas Graham House, Science Park, Milton Rd, Cambridge Cb4 0wf, Cambs, England
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 Authors wish to thank funding by the Bundesministerium fuer Wirtschaft und Klimaschutz (BMWi) via ZIM (grant number: KK 5197901TS0) as well as the Bundesministerium fuer Bildung und Forschung (BMBF), project SUPREME (number: 031L0268).
DOI 10.1039/d3cp02903d
WOS ID 001061470800001
Scopus ID 85170273077
PubMed ID 37646477
Erfassungsdatum 2023-10-18
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