The Relation Between Endohedral Chemical Shifts and Local Aromaticities in Fullerenes

Endohedral chemical shiftsδ(endo) at the very centers of fullerenes and their derivatives (right) can to a large extent be related to ring currents localized in the individual pentagons and hexagons. These ring currents are assessed by theoretical NICS (nucleus-independent chemical shift) calculations, which have recently been introduced as a probe for local aromatic and antiaromatic character.