Articles producció científica> Química Física i Inorgànica

Double functionalization of a fullerene in drastic arc-discharge conditions: synthesis and formation mechanism of C-2v(2)-C78Cl6(C5Cl6)

  • Dades identificatives

    Identificador: imarina:5132038
    Autors:
    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
    Resum:
    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.
  • Altres:

    Autor segons l'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
    Departament: Química Física i Inorgànica
    Autor/s de la URV: Poblet Rius, Josep Maria / Rodríguez Fortea, Antonio
    Paraules clau: Fullerenes Electric arcs
    Resum: 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.
    Àrees temàtiques: 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
    Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 00086223
    Adreça de correu electrònic de l'autor: josepmaria.poblet@urv.cat antonio.rodriguezf@urv.cat
    Identificador de l'autor: 0000-0002-4533-0623 0000-0001-5884-5629
    Data d'alta del registre: 2024-09-07
    Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
    Enllaç font original: https://www.sciencedirect.com/science/article/abs/pii/S0008622317312198
    URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
    Referència a l'article segons font original: Carbon. 129 286-292
    Referència 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 de l'article: 10.1016/j.carbon.2017.11.097
    Entitat: Universitat Rovira i Virgili
    Any de publicació de la revista: 2018
    Tipus de publicació: Journal Publications
  • Paraules clau:

    Chemistry (Miscellaneous),Chemistry, Physical,Materials Science,Materials Science (Miscellaneous),Materials Science, Multidisciplinary
    Fullerenes
    Electric arcs
    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
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