Autor según el artículo: Gao C, Abella L, Tian H, Zhang X, Zhong Y, Tan Y, Wu X, Rodríguez-Fortea A, Poblet J, Xie S, Huang R, Zheng L

Departamento: Química Física i Inorgànica

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

Palabras clave: Fullerenes Electric arcs

Resumen: Arc-discharge of graphite is the most prevalent technique for synthesis of novel fullerenes, but the extreme conditions of the carbon arc prevent any currently available instrument from detecting the reaction species inside. To detour the difficulties for probing the derivatization mechanism in the drastic arc-discharge conditions, C78Cl6(C5Cl6) with prototypical C2v(2)-C78 cage has been isolated and characterized in the products of the chlorine-involving carbon arc. The structure of C2v(2)-C78Cl6(C5Cl6), featuring with fullerene C2v(2)-C78 doubly functionalized by chlorine atoms and perchlorinated cyclopentadiene, has been identified by X-ray crystallography. Confirmed by standard Density Functional Theory (DFT) calculations and Car-Parrinello simulations as well as mass spectrometry, the fullerene core has been revealed to form firstly followed then by reaction with chlorine atoms and afterwards with perchlorinated cyclopentadiene, with implication about stepwise reaction temperatures and sequences for the formation of fullerenes and their derivatives in the otherwise inaccessible extreme conditions of the carbon arc.

Áreas temáticas: Química Medicina iii Medicina i Materials science, multidisciplinary Materials science (miscellaneous) Materials science (all) Materials science Materiais Interdisciplinar General materials science General chemistry Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Ciências biológicas ii Ciências biológicas i Ciências ambientais Chemistry, physical Chemistry (miscellaneous) Chemistry (all) Biotecnología Astronomia / física

Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/

ISSN: 00086223

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://www.sciencedirect.com/science/article/abs/pii/S0008622317312198

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

Referencia al articulo segun fuente origial: Carbon. 129 286-292

Referencia de l'ítem segons les normes APA: Gao C, Abella L, Tian H, Zhang X, Zhong Y, Tan Y, Wu X, Rodríguez-Fortea A, Poblet J, Xie S, Huang R, Zheng L (2018). Double functionalization of a fullerene in drastic arc-discharge conditions: synthesis and formation mechanism of C-2v(2)-C78Cl6(C5Cl6). Carbon, 129(), 286-292. DOI: 10.1016/j.carbon.2017.11.097

DOI del artículo: 10.1016/j.carbon.2017.11.097

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2018

Tipo de publicación: Journal Publications