Calculations and assignments of endohedral helium-3 chemical shifts of open-cage fullerenes and higher fullerenes

摘要

The endohedral 3He NMR chemical shifts of open-cage fullerene compounds and higher fullerenes 3He@C n (n = 82, 84, 86) have been calculated at the GIAO-B3LYP/3-21G//AM1 level. The predicted 3He NMR chemical shifts of open-cage fullerene compounds agree well with the experimental data. More importantly, the challenging peak assignments in the two 3He NMR spectra of higher fullerenes have been successfully achieved by our computed endohedral 3He chemical shifts in combination with experimental results.