13C NMR spectra for IPR isomers of fullerene C86 Original Research Article

Structures of all the 19 isolated-pentagon-rule abiding isomers of fullerene C86 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. 13C 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 C2 isomer as isomer 17 and the Cs isomer as isomer 16. Quantum mechanically predicted NMR chemical shifts of other isomers are also presented for future reference.