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Bingel–Hirsch Addition on Non-Isolated-Pentagon-Rule Gd 3 N@C 2 n (2 n = 82 and 84) Metallofullerenes: Products under Kinetic Control

2013; American Chemical Society; Volume: 78; Issue: 19 Linguagem: Inglês

10.1021/jo4014832

1520-6904

Núria Alegret, Patricia Salvadó, Antonio Rodríguez‐Fortea, Josep M. Poblet,

Advanced Physical and Chemical Molecular Interactions

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.