13C NMR spectra for IPR isomers of fullerene C86

Structures of all the 19 isolated-pentagon-rule abiding isomers of fullerene C 86 have been optimized using density functional theory at the B3LYP/6-31G level of theory. Isomers 16 and 17 have low total energies and large HOMO–LUMO gaps. 13 C NMR chemical shieldings are obtained employing the gauge-independent atomic orbital method. The good agreement between the predicted and the measured NMR spectra allows us to conclusively assign the observed C 2 isomer as isomer 17 and the C s isomer as isomer 16 . Quantum mechanically predicted NMR chemical shifts of other isomers are also presented for future reference.