title: Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts.
abstract: We have studied the relative stabilities of Bingel-Hirsch non-IPR endohedral metallofullerene monoadducts having one, two, or three adjacent pentagon pairs. The most stable addition always leads to an open adduct and never occurs on [5,5] bonds. Our results show that the thermodynamics of the addition is governed by the additive local aromaticity of the rings of the final adducts.
authors: Inst. de Química Computacional i Catàlisi (IQCC) and Dept. de Química, Univ. Girona, Campus Montilivi, 17071 Girona, Spain. miquel.sola@udg.edu.
authors: Marc
authors: M
authors: Garcia-Borràs
authors: Sílvia
authors: S
authors: Osuna
authors: Marcel
authors: M
authors: Swart
authors: Josep M
authors: JM
authors: Luis
authors: Luis
authors: L
authors: Echegoyen
authors: Miquel
authors: M
authors: Solà