(Invited) Dimerization of C<sub>30</sub>H<sub>10</sub> Employing the Diels-Alder Cycloaddition Reaction

  1. Richaud, Arlette 3
  2. Lopez, Maria J. 2
  3. Mojica, Martha 1
  4. Alonso, Julio A. 2
  5. Méndez, Francisco 1
  1. 1 Universidad Autónoma Metropolitana
    info

    Universidad Autónoma Metropolitana

    Ciudad de México, México

    ROR https://ror.org/02kta5139

  2. 2 Universidad de Valladolid
    info

    Universidad de Valladolid

    Valladolid, España

    ROR https://ror.org/01fvbaw18

  3. 3 CEMHTI-CNRS Site Haute Température
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Revista:
ECS Meeting Abstracts

ISSN: 2151-2043

Ano de publicación: 2020

Volume: MA2020-01

Número: 9

Páxinas: 779-779

Tipo: Artigo

DOI: 10.1149/MA2020-019779MTGABS GOOGLE SCHOLAR lock_openAcceso aberto editor

Outras publicacións en: ECS Meeting Abstracts

Resumo

The chemical synthesis of fullerenes is still a challenge.[1-4] The development of new techniques is needed to reduce the production cost and the availability of those materials.[5-10] In this work we study, using the density functional theory (DFT) and the nudge elastic band (NEB) method, a route to obtain the C60 from two pentacyclopentacorannulene C30H10 fragments. The accessible precursor of C60, is a C60H20 molecule, which is a C60 fullerene wrapped by a double belt of twenty H atoms forming C-H bonds around the equatorial plane of C60 (the poles are occupied by the central pentagons of the two fragments). The proposed C60H20 molecule has a synthetic analogue reported by Boltalina et al.[11] Our theoretical justification for the dimerization of the C30H10 fragments supports the achievable synthetic route for the C60.