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When catchers meet - a computational study on the dimerization of the Buckycatcher.
Phys. Chem. Chem. Phys. 25, 24031-24041 (2023)
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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Publication type
Article: Journal article
Document type
Scientific Article
ISSN (print) / ISBN
0956-5000
e-ISSN
1364-5455
Quellenangaben
Volume: 25,
Issue: 35,
Pages: 24031-24041
Publisher
Royal Society of Chemistry (RSC)
Publishing Place
Thomas Graham House, Science Park, Milton Rd, Cambridge Cb4 0wf, Cambs, England
Non-patent literature
Publications
Reviewing status
Peer reviewed
Institute(s)
Institute of Structural Biology (STB)
Grants
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).