title: Bingel-Hirsch addition on non-isolated-pentagon-rule Gd3N@C2n (2n = 82 and 84) metallofullerenes: products under kinetic control.
abstract: Bingel-Hirsch reactions on fullerenes take place under kinetic control. We here predict, by means of DFT methodology, the products of the Bingel-Hirsch addition on non-isolated-pentagon-rule (non-IPR) metallofullerenes Gd3N@C2n (2n = 82, 84), as modeled by closed-shell Y3N@C2n systems. Adducts on [6,6] B-type bonds placed near the pentalene unit are predicted for the two cages, as found for other non-IPR endohedral fullerenes such as Sc3N@C68.
authors.affiliation: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili , c/Marcel·lí Domingo s/n, 43007 Tarragona, Spain.
authors.forename: Núria
authors.initials: N
authors.lastname: Alegret
authors.forename: Patricia
authors.initials: P
authors.lastname: Salvadó
authors.forename: Antonio
authors.initials: A
authors.lastname: Rodríguez-Fortea
authors.forename: Josep M
authors.initials: JM
authors.lastname: Poblet
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry*; D037741:Fullerenes / Q000737:chemistry*; D005682:Gadolinium / Q000737:chemistry*; D007536:Isomerism; D007700:Kinetics; D015394:Molecular Structure
chemical_list: D056831:Coordination Complexes; D037741:Fullerenes; D005682:Gadolinium