A computational NICS and 13C NMR characterization of BN-substituted 60C fullerenes

► Carbons attached directly to N are deshieded. ► Second neighbor carbons of B and N are deshielded and shielded, respectively. ► δiso of carbons belonging to a pentagon ring is different from that of hexagon. ► Directly attaching to B has no tangible effect on δiso of C. ► According to NICS values, all BN heterofullerenes are more aromatic than 60C.