Author, as appears in the article.: Abella, Laura; Novell-Leruth, Gerard; Ricart, Josep M; Poblet, Josep M; Rodriguez-Fortea, Antonio
Department: Química Física i Inorgànica
URV's Author/s: Abella Guzman, Laura / Poblet Rius, Josep Maria / Ricart Pla, Jose Manuel / Rodríguez Fortea, Antonio
Keywords: Peapods Organic-molecules Movies Molecular-dynamics Molecular dynamics Fullerene Finding saddle-points Dimerization Dft Coalescence Chemical-reactions C-60
Abstract: Fullerene dimerization inside a peapod is analyzed at DFT level by characterizing the stationary points and deriving the energy profile of the initial and reversible process named phase 1. We find that the barriers for the radical cation mechanism are significantly lower than those found for the neutral pathway. The peapod is mainly providing one-dimensional confinement for the reaction to take place in a more efficient way. Car-Parrinello metadynamics simulations provide hints on structures for the initial steps of the irreversible phase 2 where bond formation and breaking lead to important structural reorganizations within the coalescence process.
Thematic Areas: Química Organic chemistry Medicina i Materiais Interdisciplinar Farmacia Engenharias ii Ciências biológicas iii Ciências biológicas ii Ciências ambientais Ciências agrárias i Chemistry, organic
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: josepmaria.poblet@urv.cat josep.ricart@urv.cat antonio.rodriguezf@urv.cat
Author identifier: 0000-0002-4533-0623 0000-0002-2610-5535 0000-0001-5884-5629
Record's date: 2024-10-12
Papper version: info:eu-repo/semantics/publishedVersion
Link to the original source: https://www.beilstein-journals.org/bjoc/articles/20/10/downloads
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Beilstein Journal Of Organic Chemistry. 20 92-100
APA: Abella, Laura; Novell-Leruth, Gerard; Ricart, Josep M; Poblet, Josep M; Rodriguez-Fortea, Antonio (2024). Electron-beam-promoted fullerene dimerization in nanotubes: insights from DFT computations. Beilstein Journal Of Organic Chemistry, 20(), 92-100. DOI: 10.3762/bjoc.20.10
Article's DOI: 10.3762/bjoc.20.10
Entity: Universitat Rovira i Virgili
Journal publication year: 2024
Publication Type: Journal Publications