Author, as appears in the article.: Moreno-Vicente A, Abella L, Azmani K, Rodríguez-Fortea A, Poblet JM

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: antonio.rodriguezf@urv.cat josepmaria.poblet@urv.cat

Author identifier: 0000-0001-5884-5629 0000-0002-4533-0623

Record's date: 2023-02-18

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

Papper original source: Journal Of Physical Chemistry a. 122 (8): 2288-2296

APA: Moreno-Vicente A, Abella L, Azmani K, Rodríguez-Fortea A, Poblet JM (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