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.