Autor según el artículo: Abella, Laura; Novell-Leruth, Gerard; Ricart, Josep M; Poblet, Josep M; Rodriguez-Fortea, Antonio
Departamento: Química Física i Inorgànica
Autor/es de la URV: Abella Guzman, Laura / Poblet Rius, Josep Maria / Ricart Pla, Jose Manuel / Rodríguez Fortea, Antonio
Palabras clave: Peapods Organic-molecules Movies Molecular-dynamics Molecular dynamics Fullerene Finding saddle-points Dimerization Dft Coalescence Chemical-reactions C-60
Resumen: 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.
Áreas temáticas: Química Organic chemistry Medicina i Materiais Interdisciplinar Farmacia Engenharias ii Ciências biológicas iii Ciências biológicas ii Ciências ambientais Ciências agrárias i Chemistry, organic
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
Direcció de correo del autor: josepmaria.poblet@urv.cat josep.ricart@urv.cat antonio.rodriguezf@urv.cat
Identificador del autor: 0000-0002-4533-0623 0000-0002-2610-5535 0000-0001-5884-5629
Fecha de alta del registro: 2024-10-12
Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
Enlace a la fuente original: https://www.beilstein-journals.org/bjoc/articles/20/10/downloads
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
Referencia al articulo segun fuente origial: Beilstein Journal Of Organic Chemistry. 20 92-100
Referencia de l'ítem segons les normes 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
DOI del artículo: 10.3762/bjoc.20.10
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2024
Tipo de publicación: Journal Publications
Repositori URV