1H and 13C NMR chemical shift investigations of hydrogenated small fullerene cages Cn, CnH, CnHn and CnHn+1: n=20, 40, 58, 60

First principle calculations of 1 H and 13 C NMR chemical shift calculations for un-, mono- and fully-hydrogenated fullerene cages (C n , C n H, C n H n and C n H n +1 , n = 20, 40, 58, 60) are investigated using density functional theory with B3LYP exchange-functional and applying basis set 6-31G(d, p). The results demonstrate that the 13 C NMR chemical shifts are capable of distinguishing between the un-, mono- and fully-hydrogenated fullerene cages, however the 1 H NMR chemical shifts are able to distinct between the three different positions of hydrogen atoms with small fullerene cages: the hydrogen atom located at the center of the fullerene cage, the bonded hydrogen atom to carbon atom and the H 2 molecule located outside the fullerene cages. For comparison, our calculated 1 H NMR and 13 C NMR chemical shift spectra are compared with available experimental results.