Author, as appears in the article.: 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
Department: Química Física i Inorgànica
URV's Author/s: Poblet Rius, Josep Maria / Rodríguez Fortea, Antonio
Keywords: Fullerenes Electric arcs
Abstract: 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.
Thematic Areas: 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
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 00086223
Author's mail: josepmaria.poblet@urv.cat antonio.rodriguezf@urv.cat
Author identifier: 0000-0002-4533-0623 0000-0001-5884-5629
Record's date: 2024-09-07
Papper version: info:eu-repo/semantics/acceptedVersion
Link to the original source: https://www.sciencedirect.com/science/article/abs/pii/S0008622317312198
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Carbon. 129 286-292
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
Article's DOI: 10.1016/j.carbon.2017.11.097
Entity: Universitat Rovira i Virgili
Journal publication year: 2018
Publication Type: Journal Publications
Repositori URV