Autor según el artículo: Moreno-Vicente A, Abella L, Azmani K, Rodríguez-Fortea A, Poblet JM

Departamento: Química Física i Inorgànica

Autor/es de la URV: Poblet Rius, Josep Maria / Rodríguez Fortea, Antonio

Palabras clave: Fullerenes

Resumen: Halogenation has been one of the most used strategies to explore the reactivity of empty carbon cages. In particular, the higher reactivity of non-IPR fullerenes, i.e., thosefullerenes that do not satisfy the isolated pentagon rule (IPR), has been used to functionalize and capture these less stable fullerenes. Here, we have explored the stability of the non-IPRisomer C72(11188) with C2v symmetry, which is topologically linked to the only IPR isomer of C70, as well as its reactivity to chlorination. DFT calculations and Car−Parrinello moleculardynamics simulations suggest that chlorination takes places initially in nonspecific sites, once carbon cages are formed.When the temperature in the arc reactor decreases sufficiently, Cl atoms are trapped on the fullerene surface, migrating from not-so-favored positions to reach the most favored sites in the pentalene. We have also discussed why cage C2v-C72(11188) is found to take four chlorines, whereas cage C1-C74(14049) is observed to capture 10 of them, even though these two fullerenes are closely related by a simple C2 insertion.

Áreas temáticas: Química Physics, atomic, molecular & chemical Physical and theoretical chemistry Odontología Medicine (miscellaneous) Medicina ii Medicina i Materiais Interdisciplinar Geociências General medicine Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Chemistry, physical Biotecnología Biodiversidade Astronomia / física

ISSN: 15205215

Direcció de correo del autor: antonio.rodriguezf@urv.cat josepmaria.poblet@urv.cat

Identificador del autor: 0000-0001-5884-5629 0000-0002-4533-0623

Fecha de alta del registro: 2023-02-18

Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion

Enlace a la fuente original: https://pubs.acs.org/doi/10.1021/acs.jpca.7b12228

URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/

Referencia al articulo segun fuente origial: Journal Of Physical Chemistry a. 122 (8): 2288-2296

Referencia de l'ítem segons les normes APA: Moreno-Vicente A, Abella L, Azmani K, Rodríguez-Fortea A, Poblet JM (2018). Formation of C-2v-C-72(11188)Cl-4: A Particularly Stable Non-IPR Fullerene. Journal Of Physical Chemistry a, 122(8), 2288-2296. DOI: 10.1021/acs.jpca.7b12228

DOI del artículo: 10.1021/acs.jpca.7b12228

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2018

Tipo de publicación: Journal Publications