Articles producció científica> Química Física i Inorgànica

Formation of C-2v-C-72(11188)Cl-4: A Particularly Stable Non-IPR Fullerene

  • Identification data

    Identifier: imarina:3647500
    Authors:
    Moreno-Vicente, AntonioAbella, LauraAzmani, KhalidRodriguez-Fortea, AntonioPoblet, Josep M
    Abstract:
    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.
  • Others:

    Author, as appears in the article.: Moreno-Vicente, Antonio; Abella, Laura; Azmani, Khalid; Rodriguez-Fortea, Antonio; Poblet, Josep M
    Department: Química Física i Inorgànica
    URV's Author/s: Poblet Rius, Josep Maria / Rodríguez Fortea, Antonio
    Keywords: Fullerenes
    Abstract: 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.
    Thematic Areas: 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
    Author's mail: josepmaria.poblet@urv.cat antonio.rodriguezf@urv.cat
    Author identifier: 0000-0002-4533-0623 0000-0001-5884-5629
    Record's date: 2024-10-12
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: https://pubs.acs.org/doi/10.1021/acs.jpca.7b12228
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: Journal Of Physical Chemistry a. 122 (8): 2288-2296
    APA: Moreno-Vicente, Antonio; Abella, Laura; Azmani, Khalid; Rodriguez-Fortea, Antonio; Poblet, Josep M (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
    Article's DOI: 10.1021/acs.jpca.7b12228
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2018
    Publication Type: Journal Publications
  • Keywords:

    Chemistry, Physical,Medicine (Miscellaneous),Physical and Theoretical Chemistry,Physics, Atomic, Molecular & Chemical
    Fullerenes
    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
  • Documents:

  • Cerca a google

    Search to google scholar